3,4-Dihydro-3,8-dihydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione

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Basic information

CAS: 188399-35-1
Standard SMILES: CC1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1
InChIKey: UGEKKXLEYACFTD-UHFFFAOYSA-N
Molecular formula: C19H14O5
Average molar mass: 322.3 g/mol
Monoisotopic mass: 322.08412354

Names & identifiers

Preferred name: 3,4-Dihydro-3,8-dihydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione
IUPAC: 3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Names & synonyms

RefChem:10657503,4-Dihydro-3,8-dihydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione188399-35-1NSC194616(+)-3,4-Dihydro-3,8-dihydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione3,8-dihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2h)-trioneBRN 1893000MEGxm0_000347orb1992308SCHEMBL26203061ACon0_000559ACon1_000147

Show more names

DTXSID809942713,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trioneAKOS040734442NSC-194616Benz(a)anthracene-1,7,12(2H)-trione, 3,4-dihydro-3,8-dihydroxy-3-methyl-, (+)-NCGC00180837-01T124307BRD-A73903354-001-01-4

Database identifiers

CAS: 188399-35-1、7351-08-8
PubChem CID: 160887
DTXSID: DTXSID80994271
Nikkaji: J149.225J

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 91.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 24
Formal charge: 0
Complexity: 599

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Compound notes

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