4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane

C25H32O5 — CID 175043202

IUPAC4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CC1CCCCC1(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H22O2.C6H10O3/c1-14-4-2-3-13-19(14,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;1(5-3-8-5)7-2-6-4-9-6/h5-12,14,20-21H,2-4,13H2,1H3;5-6H,1-4H2
InChIKeyPNMYNCDCIUJUCH-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.39
Rot. Bonds6

About 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane

4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 175043202) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID175043202
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CC1CCCCC1(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C19H22O2.C6H10O3/c1-14-4-2-3-13-19(14,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;1(5-3-8-5)7-2-6-4-9-6/h5-12,14,20-21H,2-4,13H2,1H3;5-6H,1-4H2
InChIKeyPNMYNCDCIUJUCH-UHFFFAOYSA-N
XLogP4.39
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane 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 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 175043202) is 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.CC1CCCCC1(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is PNMYNCDCIUJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2.C6H10O3/c1-14-4-2-3-13-19(14,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16;1(5-3-8-5)7-2-6-4-9-6/h5-12,14,20-21H,2-4,13H2,1H3;5-6H,1-4H2.
What are the key properties of 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 412.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxyphenyl)-2-methylcyclohexyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 175043202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).