(4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde

C21H20O4 — CID 163007064

IUPAC(4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde
SMILESC[C@@]1(C=O)CCC[C@]2(C)c3cc4c(cc3C(=O)C[C@H]12)C(=O)C=CC4=O
InChIInChI=1S/C21H20O4/c1-20(11-22)6-3-7-21(2)15-9-13-12(16(23)4-5-17(13)24)8-14(15)18(25)10-19(20)21/h4-5,8-9,11,19H,3,6-7,10H2,1-2H3/t19-,20+,21-/m1/s1
InChIKeyKLQSNFVWXFLFAS-QHAWAJNXSA-N
MW336.39 g/mol
LogP3.47
Rot. Bonds1

About (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde

(4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde (PubChem CID 163007064) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde.

Molecular Properties

Compound Name(4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde
PubChem CID163007064
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde
SMILESC[C@@]1(C=O)CCC[C@]2(C)c3cc4c(cc3C(=O)C[C@H]12)C(=O)C=CC4=O
InChIInChI=1S/C21H20O4/c1-20(11-22)6-3-7-21(2)15-9-13-12(16(23)4-5-17(13)24)8-14(15)18(25)10-19(20)21/h4-5,8-9,11,19H,3,6-7,10H2,1-2H3/t19-,20+,21-/m1/s1
InChIKeyKLQSNFVWXFLFAS-QHAWAJNXSA-N
XLogP3.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 14827273
(1S,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 101109039
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 121485264
(4aR,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162958652
(1S,4aR,10aS)-6,7-diacetyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbonitrile
CID 131880506
[(1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl] formate
CID 11099064
(1R,4aR,10aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 51520203
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
6-hydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 162860786
(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde
CID 89249816

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde?
The IUPAC name of (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde (CID 163007064) is (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde.
What is the SMILES notation for (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde?
The canonical SMILES for (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde is C[C@@]1(C=O)CCC[C@]2(C)c3cc4c(cc3C(=O)C[C@H]12)C(=O)C=CC4=O.
What is the InChIKey of (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde?
The InChIKey is KLQSNFVWXFLFAS-QHAWAJNXSA-N. The full InChI is InChI=1S/C21H20O4/c1-20(11-22)6-3-7-21(2)15-9-13-12(16(23)4-5-17(13)24)8-14(15)18(25)10-19(20)21/h4-5,8-9,11,19H,3,6-7,10H2,1-2H3/t19-,20+,21-/m1/s1.
What are the key properties of (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde?
(4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde has a molecular weight of 336.39 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde is sourced from PubChem (CID 163007064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).