bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone

C29H26O7 — CID 175474206

IUPACbis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone
SMILESCC1=CCC(O)(C(=O)c2cccc(C(=O)c3cccc(C(=O)C4(O)C=CC(C)=CC4)c3O)c2O)C=C1
InChIInChI=1S/C29H26O7/c1-17-9-13-28(35,14-10-17)26(33)21-7-3-5-19(24(21)31)23(30)20-6-4-8-22(25(20)32)27(34)29(36)15-11-18(2)12-16-29/h3-13,15,31-32,35-36H,14,16H2,1-2H3
InChIKeyGQUBWVJBXIGQAD-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.97
Rot. Bonds6

About bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone

bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone (PubChem CID 175474206) has the molecular formula C29H26O7 and a molecular weight of 486.52 g/mol. Its IUPAC name is bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone
PubChem CID175474206
Molecular FormulaC29H26O7
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Namebis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone
SMILESCC1=CCC(O)(C(=O)c2cccc(C(=O)c3cccc(C(=O)C4(O)C=CC(C)=CC4)c3O)c2O)C=C1
InChIInChI=1S/C29H26O7/c1-17-9-13-28(35,14-10-17)26(33)21-7-3-5-19(24(21)31)23(30)20-6-4-8-22(25(20)32)27(34)29(36)15-11-18(2)12-16-29/h3-13,15,31-32,35-36H,14,16H2,1-2H3
InChIKeyGQUBWVJBXIGQAD-UHFFFAOYSA-N
XLogP3.97
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenol
CID 140996637
(2-hydroxy-3-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 67681144
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
2-hydroxybenzene-1,3-dicarboxamide
CID 22594874
(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 141041567
potassium;3-acetyl-2-hydroxybenzoate;dihydrate
CID 67923270
3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-3-methylbutan-2-one
CID 70947564
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2-(2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 21083111
bis[(1,4-dihydroxycyclohexa-2,4-diene-1-carbonyl)oxy]lead
CID 172556014
4-(2-hydroxy-3-methylbenzoyl)benzamide
CID 142582997

Frequently Asked Questions

What is the IUPAC name of bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone?
The IUPAC name of bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone (CID 175474206) is bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone.
What is the SMILES notation for bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone?
The canonical SMILES for bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone is CC1=CCC(O)(C(=O)c2cccc(C(=O)c3cccc(C(=O)C4(O)C=CC(C)=CC4)c3O)c2O)C=C1.
What is the InChIKey of bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone?
The InChIKey is GQUBWVJBXIGQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O7/c1-17-9-13-28(35,14-10-17)26(33)21-7-3-5-19(24(21)31)23(30)20-6-4-8-22(25(20)32)27(34)29(36)15-11-18(2)12-16-29/h3-13,15,31-32,35-36H,14,16H2,1-2H3.
What are the key properties of bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone?
bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone has a molecular weight of 486.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-hydroxy-3-(1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)phenyl]methanone is sourced from PubChem (CID 175474206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).