4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid

C21H24O6 — CID 139947500

IUPAC4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C2(c3cc(C)c(O)c(O)c3)CCC(C(=O)O)CC2)cc(O)c1O
InChIInChI=1S/C21H24O6/c1-11-7-14(9-16(22)18(11)24)21(5-3-13(4-6-21)20(26)27)15-8-12(2)19(25)17(23)10-15/h7-10,13,22-25H,3-6H2,1-2H3,(H,26,27)
InChIKeyMWBVRSDKILRHES-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.69
Rot. Bonds3

About 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid

4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 139947500) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
PubChem CID139947500
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C2(c3cc(C)c(O)c(O)c3)CCC(C(=O)O)CC2)cc(O)c1O
InChIInChI=1S/C21H24O6/c1-11-7-14(9-16(22)18(11)24)21(5-3-13(4-6-21)20(26)27)15-8-12(2)19(25)17(23)10-15/h7-10,13,22-25H,3-6H2,1-2H3,(H,26,27)
InChIKeyMWBVRSDKILRHES-UHFFFAOYSA-N
XLogP3.69
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid (CID 139947500) is 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid is Cc1cc(C2(c3cc(C)c(O)c(O)c3)CCC(C(=O)O)CC2)cc(O)c1O.
What is the InChIKey of 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is MWBVRSDKILRHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-11-7-14(9-16(22)18(11)24)21(5-3-13(4-6-21)20(26)27)15-8-12(2)19(25)17(23)10-15/h7-10,13,22-25H,3-6H2,1-2H3,(H,26,27).
What are the key properties of 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid?
4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3,4-dihydroxy-5-methylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139947500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).