trans-syn-Benzo(a)pyrene-7,8-diol-9,10-oxide

(6S,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol

CAS: 60268-86-2

Molecular Formula	`C20H14O3`
Molecular Weight	302.3 g/mol
LogP	2.9
Topological Polar Surface Area	53.0 A2
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	60268-86-2
SMILES	`C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2`
InChIKey	`DQEPMTIXHXSFOR-VCAKUFKGSA-N`

📖 Product Overview

trans-syn-Benzo(a)pyrene-7,8-diol-9,10-oxide (CAS: 60268-86-2) is a chemical compound with molecular formula C20H14O3 and molecular weight 302.3 g/mol. Its IUPAC systematic name is (6S,7S)-4-oxahexacyclo[11.6.2.02,8.03,5.010,20.017,21]henicosa-1(20),2(8),9,11,13(21),14,16,18-octaene-6,7-diol. LogP 2.9 Topological Polar Surface Area 53.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 3 Rotatable Bonds 0 Exact Mass 302.0943 Heavy Atoms 23 Complexity 507.0 InChI Key: DQEPMTIXHXSFOR-VCAKUFKGSA-N. SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2.

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