Ivain IV
TL;DR: Ivain IV (CAS 79495-88-8) is a chemical compound with molecular formula C29H44O10 and molecular weight 552.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate
Also Known As: Ivain IV, Caryoptinol, 14,15-dihydro-2-hydroxy-, 3-(2-methylbutanoate), (2beta,3beta)-, Butanoic acid, 2-methyl-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S,3aR,6aS)-hexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, Butanoic acid, 2-methyl-, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(hexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (1R-(1alpha,2beta,3beta,4abeta,5beta(2S*,3aR*,6aS*),6alpha,8alpha,8aalpha))-(partial)-, (1R,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2S)-2-methylbutanoate
| Molecular Formula | C29H44O10 |
|---|---|
| Molecular Weight | 552.29 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 130.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Exact Mass | 552.29346 |
| Heavy Atoms | 39 |
| Complexity | 985.0 |
Chemical Identifiers
| CAS Number | 79495-88-8 |
|---|---|
| SMILES | CC[C@H](C)C(=O)OC1[C@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)C4C[C@H]5CCO[C@H]5O4)O |
| InChIKey | XMVULWKEVGKECE-XLZCRXHSSA-N |
Product Overview
Ivain IV (CAS 79495-88-8), with molecular formula C29H44O10 and molecular weight 552.29 g/mol. IUPAC: [(1R,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate.
Chemical Property Profile of Ivain IV
Property Insights of Ivain IV
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ivain IV. The TPSA of 130.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ivain IV. Following Lipinski's Rule of Five, Ivain IV has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ivain IV?
The CAS number of Ivain IV is 79495-88-8.
What is the molecular formula of Ivain IV?
The molecular formula of Ivain IV is C29H44O10.
What is the molecular weight of Ivain IV?
The molecular weight of Ivain IV is 552.29 g/mol.
Where can I buy Ivain IV?
You can request a quote for Ivain IV directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ivain IV?
Yes, KEHONG BIO provides custom synthesis services for Ivain IV and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.