NCI60_007442
TL;DR: NCI60_007442 (CAS 85539-98-6) is a chemical compound with molecular formula C15H22O2S2 and molecular weight 298.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3'S,4'S,4'aR)-4'-(hydroxymethyl)-3'-methylspiro[1,3-dithiane-2,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1'-one
Also Known As: NCI60_007442, (3'S,4'S,4'aR)-4'-(hydroxymethyl)-3'-methylspiro[1,3-dithiane-2,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1'-one, (7'S,8'S,8a'R)-8'-(hydroxymethyl)-7'-methyl-2',3',6',7',8',8a'-hexahydro-5'H-spiro[1,3-dithiane-2,1'-naphthalen]-5'-one, rel-(7a(2)R,8a(2)R,8a(2)aS)-2a(2),3a(2),6a(2),7a(2),8a(2),8a(2)a-Hexahydro-8a(2)-(hydroxymethyl)-7a(2)-methylspiro[1,3-dithiane-2,1a(2)(5a(2)H)-naphthalen]-5a(2)-one
| Molecular Formula | C15H22O2S2 |
|---|---|
| Molecular Weight | 298.11 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 87.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 298.1061 |
| Heavy Atoms | 19 |
| Complexity | 399.0 |
Chemical Identifiers
| CAS Number | 85539-98-6 |
|---|---|
| SMILES | C[C@H]1CC(=O)C2=CCCC3([C@@H]2[C@H]1CO)SCCCS3 |
| InChIKey | VGIPSDFQKHCMNK-JKOKRWQUSA-N |
Product Overview
NCI60_007442 (CAS 85539-98-6), with molecular formula C15H22O2S2 and molecular weight 298.11 g/mol. IUPAC: (3'S,4'S,4'aR)-4'-(hydroxymethyl)-3'-methylspiro[1,3-dithiane-2,5'-2,3,4,4a,6,7-hexahydronaphthalene]-1'-one.
Chemical Property Profile of NCI60_007442
Property Insights of NCI60_007442
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for NCI60_007442. The TPSA of 87.9 Ų falls within the moderate polarity range, balancing permeability and solubility for NCI60_007442. Following Lipinski's Rule of Five, NCI60_007442 has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NCI60_007442?
The CAS number of NCI60_007442 is 85539-98-6.
What is the molecular formula of NCI60_007442?
The molecular formula of NCI60_007442 is C15H22O2S2.
What is the molecular weight of NCI60_007442?
The molecular weight of NCI60_007442 is 298.11 g/mol.
Where can I buy NCI60_007442?
You can request a quote for NCI60_007442 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_007442?
Yes, KEHONG BIO provides custom synthesis services for NCI60_007442 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.