(3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione

C19H18O5 — CID 101028143

IUPAC(3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione
SMILESC[C@@]1(O)CC(=O)[C@H]2C3=C(CC[C@@]2(O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H18O5/c1-18(23)8-13(20)15-14-12(6-7-19(15,24)9-18)16(21)10-4-2-3-5-11(10)17(14)22/h2-5,15,23-24H,6-9H2,1H3/t15-,18+,19+/m0/s1
InChIKeyFIDNWOLNDAXMJF-KFKAGJAMSA-N
MW326.35 g/mol
LogP1.62
Rot. Bonds

About (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione

(3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione (PubChem CID 101028143) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name(3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione
PubChem CID101028143
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione
SMILESC[C@@]1(O)CC(=O)[C@H]2C3=C(CC[C@@]2(O)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H18O5/c1-18(23)8-13(20)15-14-12(6-7-19(15,24)9-18)16(21)10-4-2-3-5-11(10)17(14)22/h2-5,15,23-24H,6-9H2,1H3/t15-,18+,19+/m0/s1
InChIKeyFIDNWOLNDAXMJF-KFKAGJAMSA-N
XLogP1.62
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione?
The IUPAC name of (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione (CID 101028143) is (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione?
The canonical SMILES for (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione is C[C@@]1(O)CC(=O)[C@H]2C3=C(CC[C@@]2(O)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione?
The InChIKey is FIDNWOLNDAXMJF-KFKAGJAMSA-N. The full InChI is InChI=1S/C19H18O5/c1-18(23)8-13(20)15-14-12(6-7-19(15,24)9-18)16(21)10-4-2-3-5-11(10)17(14)22/h2-5,15,23-24H,6-9H2,1H3/t15-,18+,19+/m0/s1.
What are the key properties of (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione?
(3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione has a molecular weight of 326.35 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,12bS)-3,4a-dihydroxy-3-methyl-4,5,6,12b-tetrahydro-2H-benzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 101028143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).