(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol

C20H16O3 — CID 5287739

IUPAC(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
SMILESO[C@@H]1[C@H](O)Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O
InChIInChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
InChIKeyGFANZDFKCCJYRF-NSISKUIASA-N
MW304.34 g/mol
LogP2.90
Rot. Bonds

About (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol

(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol (PubChem CID 5287739) has the molecular formula C20H16O3 and a molecular weight of 304.34 g/mol. Its IUPAC name is (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol.

Molecular Properties

Compound Name(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
PubChem CID5287739
Molecular FormulaC20H16O3
Molecular Weight304.34 g/mol
Exact Mass304.11
IUPAC Name(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol
SMILESO[C@@H]1[C@H](O)Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O
InChIInChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
InChIKeyGFANZDFKCCJYRF-NSISKUIASA-N
XLogP2.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol?
The IUPAC name of (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol (CID 5287739) is (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol.
What is the SMILES notation for (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol?
The canonical SMILES for (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol is O[C@@H]1[C@H](O)Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O.
What is the InChIKey of (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol?
The InChIKey is GFANZDFKCCJYRF-NSISKUIASA-N. The full InChI is InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1.
What are the key properties of (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol?
(7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol has a molecular weight of 304.34 g/mol, XLogP of 2.90, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9R)-7,8,9,10-tetrahydrobenzo[a]pyrene-7,8,9-triol is sourced from PubChem (CID 5287739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).