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

C20H16O4 — CID 10958178

IUPAC(3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILESCOc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@@H](C)C3
InChIInChI=1S/C20H16O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyZUCWNLVDTXGGSU-JTQLQIEISA-N
MW320.34 g/mol
LogP3.24
Rot. Bonds1

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

(3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione (PubChem CID 10958178) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
PubChem CID10958178
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name(3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILESCOc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@@H](C)C3
InChIInChI=1S/C20H16O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKeyZUCWNLVDTXGGSU-JTQLQIEISA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
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-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione?
The IUPAC name of (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione (CID 10958178) is (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione is COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)C[C@@H](C)C3.
What is the InChIKey of (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione?
The InChIKey is ZUCWNLVDTXGGSU-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione?
(3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione has a molecular weight of 320.34 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 10958178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).