bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate

C20H20O6 — CID 66768840

IUPACbis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate
SMILESO=C(Oc1cccc(O)c1)C1(C(=O)Oc2cccc(O)c2)CCCCC1
InChIInChI=1S/C20H20O6/c21-14-6-4-8-16(12-14)25-18(23)20(10-2-1-3-11-20)19(24)26-17-9-5-7-15(22)13-17/h4-9,12-13,21-22H,1-3,10-11H2
InChIKeyWECOISGMNJGLPF-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.56
Rot. Bonds4

About bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate

bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate (PubChem CID 66768840) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate
PubChem CID66768840
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namebis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate
SMILESO=C(Oc1cccc(O)c1)C1(C(=O)Oc2cccc(O)c2)CCCCC1
InChIInChI=1S/C20H20O6/c21-14-6-4-8-16(12-14)25-18(23)20(10-2-1-3-11-20)19(24)26-17-9-5-7-15(22)13-17/h4-9,12-13,21-22H,1-3,10-11H2
InChIKeyWECOISGMNJGLPF-UHFFFAOYSA-N
XLogP3.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate?
The IUPAC name of bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate (CID 66768840) is bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate.
What is the SMILES notation for bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate?
The canonical SMILES for bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate is O=C(Oc1cccc(O)c1)C1(C(=O)Oc2cccc(O)c2)CCCCC1.
What is the InChIKey of bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate?
The InChIKey is WECOISGMNJGLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c21-14-6-4-8-16(12-14)25-18(23)20(10-2-1-3-11-20)19(24)26-17-9-5-7-15(22)13-17/h4-9,12-13,21-22H,1-3,10-11H2.
What are the key properties of bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate?
bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate has a molecular weight of 356.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxyphenyl) cyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 66768840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).