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Benzo[a]pyrene Diol Epoxide

CAT: 0024-sc-503767Size: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-503767Size:2.5 mg
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CAS Number
58917-67-2

Chemical Information

(3R,5S,6S,7R)-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 Number58917-67-2
PubChem CID44461
IUPAC Name(3R,5S,6S,7R)-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
Molecular FormulaC20H14O3
Molecular Weight302.3
XLogP2.9
Topological Polar Surface Area53
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity507
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4[C@@H]6[C@@H](O6)[C@H]([C@@H]5O)O)C=C2
InChI
InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H/t17-,18+,19-,20+/m1/s1
InChIKey
DQEPMTIXHXSFOR-WCIQWLHISA-N
Chemical Structure
2D Structure
2D structure of (3R,5S,6S,7R)-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: 58917-67-2
CID: 44461
Formula: C20H14O3
MW: 302.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.3
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass302.094294304
Monoisotopic Mass302.094294304
Topological Polar Surface Area53 Ų
Heavy Atom Count23
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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