3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

C19H14O6 — CID 72776607

IUPAC3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCC1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1O
InChIInChI=1S/C19H14O6/c1-19(25)7-12(21)13-10(18(19)24)6-5-9-15(13)17(23)8-3-2-4-11(20)14(8)16(9)22/h2-6,18,20,24-25H,7H2,1H3
InChIKeyDEZAYIZEKGKNAC-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.54
Rot. Bonds

About 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (PubChem CID 72776607) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.

Molecular Properties

Compound Name3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
PubChem CID72776607
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILESCC1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1O
InChIInChI=1S/C19H14O6/c1-19(25)7-12(21)13-10(18(19)24)6-5-9-15(13)17(23)8-3-2-4-11(20)14(8)16(9)22/h2-6,18,20,24-25H,7H2,1H3
InChIKeyDEZAYIZEKGKNAC-UHFFFAOYSA-N
XLogP1.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione 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

(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725
(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 71461512
9-acetyl-4,7,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13453494
3,8,12-trihydroxy-3-methyl-4,12-dihydro-2H-benzo[a]anthracene-1,7-dione
CID 163115761
(3S)-1,3,4-trihydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-benzo[a]anthracene-7,12-dione
CID 156543895
8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione
CID 44588092
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
CID 95931194
8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione
CID 46885664
1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[b]carbazole-5-carbonitrile
CID 14108465
CID 158452185
CID 158452185
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756

Frequently Asked Questions

What is the IUPAC name of 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The IUPAC name of 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione (CID 72776607) is 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
What is the SMILES notation for 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The canonical SMILES for 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is CC1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1O.
What is the InChIKey of 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
The InChIKey is DEZAYIZEKGKNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O6/c1-19(25)7-12(21)13-10(18(19)24)6-5-9-15(13)17(23)8-3-2-4-11(20)14(8)16(9)22/h2-6,18,20,24-25H,7H2,1H3.
What are the key properties of 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione?
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione has a molecular weight of 338.32 g/mol, XLogP of 1.54, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione is sourced from PubChem (CID 72776607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).