3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione

C24H18O6 — CID 122385835

IUPAC3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione
SMILESCOc1ccc(C2CC(O)c3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)cc1
InChIInChI=1S/C24H18O6/c1-30-12-8-6-11(7-9-12)15-10-16(25)18-17(15)23(28)19-20(24(18)29)22(27)14-5-3-2-4-13(14)21(19)26/h2-9,15-16,25,28-29H,10H2,1H3
InChIKeyGNKMIZVWBWCHSJ-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.45
Rot. Bonds2

About 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione

3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione (PubChem CID 122385835) has the molecular formula C24H18O6 and a molecular weight of 402.40 g/mol. Its IUPAC name is 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione.

Molecular Properties

Compound Name3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione
PubChem CID122385835
Molecular FormulaC24H18O6
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione
SMILESCOc1ccc(C2CC(O)c3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)cc1
InChIInChI=1S/C24H18O6/c1-30-12-8-6-11(7-9-12)15-10-16(25)18-17(15)23(28)19-20(24(18)29)22(27)14-5-3-2-4-13(14)21(19)26/h2-9,15-16,25,28-29H,10H2,1H3
InChIKeyGNKMIZVWBWCHSJ-UHFFFAOYSA-N
XLogP3.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione 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

anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
4-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 141294884
(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione
CID 102247086
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
14-hydroxy-18-methoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15(20),16,18-octaene-3,10,21-trione
CID 144562583
(3S)-3-(4-methoxyphenyl)pyrrolidin-2-one
CID 94827666
(3S)-3-(4-methoxyphenyl)oxolan-2-one
CID 124514698
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
CID 14760066
5-[4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]-6-hydroxybenzo[a]anthracene-7,12-dione
CID 102502794
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439

Frequently Asked Questions

What is the IUPAC name of 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione?
The IUPAC name of 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione (CID 122385835) is 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione.
What is the SMILES notation for 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione?
The canonical SMILES for 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione is COc1ccc(C2CC(O)c3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)cc1.
What is the InChIKey of 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione?
The InChIKey is GNKMIZVWBWCHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O6/c1-30-12-8-6-11(7-9-12)15-10-16(25)18-17(15)23(28)19-20(24(18)29)22(27)14-5-3-2-4-13(14)21(19)26/h2-9,15-16,25,28-29H,10H2,1H3.
What are the key properties of 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione?
3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione has a molecular weight of 402.40 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,11-trihydroxy-1-(4-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]anthracene-5,10-dione is sourced from PubChem (CID 122385835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).