(+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn
TL;DR: (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn (CAS 58116-22-6) is a chemical compound with molecular formula C20H14O3 and molecular weight 302.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,4R,5S,7R)-6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol
Also Known As: Bpde III, (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn, Benzo(a)pyrene-9,10-diol-7,8-epoxide, syn-, Benzo(10,11)chryseno(1,2-b)oxirene-8,9-diol, 6b,7a,8,9-tetrahydro-, (6b-alpha,7a-alpha,8-alpha,9-beta)-(+-)-, 6b,7a,8,9-Tetrahydrobenzo[1,12]tetrapheno[8,9-b]oxirene-8,9-diol
| Molecular Formula | C20H14O3 |
|---|---|
| Molecular Weight | 302.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 53.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 302.0943 |
| Heavy Atoms | 23 |
| Complexity | 507.0 |
Chemical Identifiers
| CAS Number | 58116-22-6 |
|---|---|
| SMILES | C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]([C@H]([C@H]6[C@@H]5O6)O)O)C=C2 |
| InChIKey | VAHKPYXMVVSHGS-NMLBUPMWSA-N |
Product Overview
(+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn (CAS 58116-22-6), with molecular formula C20H14O3 and molecular weight 302.09 g/mol. IUPAC: (3S,4R,5S,7R)-6-oxahexacyclo[11.6.2.02,8.05,7.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-3,4-diol.
Chemical Property Profile of (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn
Property Insights of (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn. With a topological polar surface area (TPSA) of 53.0 Ų, (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn has 2 hydrogen bond donor(s) and 3 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 (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn?
The CAS number of (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn is 58116-22-6.
What is the molecular formula of (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn?
The molecular formula of (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn is C20H14O3.
What is the molecular weight of (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn?
The molecular weight of (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn is 302.09 g/mol.
Where can I buy (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn?
You can request a quote for (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn?
Yes, KEHONG BIO provides custom synthesis services for (+/-)-Benzo(a)pyrene-9,10-diol-7,8-epoxide,syn and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.