(7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol

C20H13FO2 — CID 10780808

IUPAC(7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol
SMILESO[C@H]1C=Cc2c(c(F)c3ccc4cccc5ccc2c3c45)[C@@H]1O
InChIInChI=1S/C20H13FO2/c21-19-14-7-5-11-3-1-2-10-4-6-12(17(14)16(10)11)13-8-9-15(22)20(23)18(13)19/h1-9,15,20,22-23H/t15-,20+/m0/s1
InChIKeyKBGUEKKHFJQKTP-MGPUTAFESA-N
MW304.32 g/mol
LogP4.14
Rot. Bonds

About (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol

(7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol (PubChem CID 10780808) has the molecular formula C20H13FO2 and a molecular weight of 304.32 g/mol. Its IUPAC name is (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol.

Molecular Properties

Compound Name(7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol
PubChem CID10780808
Molecular FormulaC20H13FO2
Molecular Weight304.32 g/mol
Exact Mass304.09
IUPAC Name(7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol
SMILESO[C@H]1C=Cc2c(c(F)c3ccc4cccc5ccc2c3c45)[C@@H]1O
InChIInChI=1S/C20H13FO2/c21-19-14-7-5-11-3-1-2-10-4-6-12(17(14)16(10)11)13-8-9-15(22)20(23)18(13)19/h1-9,15,20,22-23H/t15-,20+/m0/s1
InChIKeyKBGUEKKHFJQKTP-MGPUTAFESA-N
XLogP4.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(8S,9S)-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol
CID 54071625
(8R,9R)-2-fluoro-7,12-dimethyl-8,9-dihydrobenzo[a]anthracene-8,9-diol
CID 71408280
(6S,7S,22R,23R)-hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1(18),2(11),3,5(10),8,12,14,16,19(24),20,25-undecaene-6,7,22,23-tetrol
CID 10500935
(7R,8R,18S,19S)-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,10,12,15,17(22),20-nonaene-7,8,18,19-tetrol
CID 10712585
1,2,3,4,5,6,7,8-octafluoronaphthalene;perylene
CID 175456398
13,14,15,16-tetrafluorohexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 11304127
5,7-dibromo-6-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
CID 134554596
(1R,2S)-1,2-dihydronaphthalene-1,2,5-triol
CID 102427204
[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate
CID 10791916
6-chloro-7,8,9,10-tetrahydrobenzo[a]pyren-7-ol
CID 10946723
pyrene;dihydrobromide
CID 172822251
pyrene;zirconium
CID 175873743

Frequently Asked Questions

What is the IUPAC name of (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol?
The IUPAC name of (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol (CID 10780808) is (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol.
What is the SMILES notation for (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol?
The canonical SMILES for (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol is O[C@H]1C=Cc2c(c(F)c3ccc4cccc5ccc2c3c45)[C@@H]1O.
What is the InChIKey of (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol?
The InChIKey is KBGUEKKHFJQKTP-MGPUTAFESA-N. The full InChI is InChI=1S/C20H13FO2/c21-19-14-7-5-11-3-1-2-10-4-6-12(17(14)16(10)11)13-8-9-15(22)20(23)18(13)19/h1-9,15,20,22-23H/t15-,20+/m0/s1.
What are the key properties of (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol?
(7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol has a molecular weight of 304.32 g/mol, XLogP of 4.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-6-fluoro-7,8-dihydrobenzo[a]pyrene-7,8-diol is sourced from PubChem (CID 10780808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).