(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione

C19H14O4 — CID 11808929

IUPAC(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILESC[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
InChIInChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1
InChIKeyZAWXOCUFQSQDJS-VIFPVBQESA-N
MW306.32 g/mol
LogP2.93
Rot. Bonds

About (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione

(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione (PubChem CID 11808929) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
PubChem CID11808929
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILESC[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
InChIInChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1
InChIKeyZAWXOCUFQSQDJS-VIFPVBQESA-N
XLogP2.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione?
The IUPAC name of (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione (CID 11808929) is (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione is C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1.
What is the InChIKey of (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione?
The InChIKey is ZAWXOCUFQSQDJS-VIFPVBQESA-N. The full InChI is InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione?
(3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione has a molecular weight of 306.32 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 11808929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).