(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol

C32H46O2 — CID 13105210

IUPAC(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol
SMILESC=CC[C@@H]1CCC[C@@H](O)C[C@H]1c1ccc(C(C)(C)CCCCCC)cc1OCc1ccccc1
InChIInChI=1S/C32H46O2/c1-5-7-8-12-21-32(3,4)27-19-20-29(30-23-28(33)18-13-17-26(30)14-6-2)31(22-27)34-24-25-15-10-9-11-16-25/h6,9-11,15-16,19-20,22,26,28,30,33H,2,5,7-8,12-14,17-18,21,23-24H2,1,3-4H3/t26-,28-,30-/m1/s1
InChIKeyJYZRXSXGHNORNZ-YQKLYGQBSA-N
MW462.72 g/mol
LogP8.72
Rot. Bonds12

About (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol

(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol (PubChem CID 13105210) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol.

Molecular Properties

Compound Name(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol
PubChem CID13105210
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol
SMILESC=CC[C@@H]1CCC[C@@H](O)C[C@H]1c1ccc(C(C)(C)CCCCCC)cc1OCc1ccccc1
InChIInChI=1S/C32H46O2/c1-5-7-8-12-21-32(3,4)27-19-20-29(30-23-28(33)18-13-17-26(30)14-6-2)31(22-27)34-24-25-15-10-9-11-16-25/h6,9-11,15-16,19-20,22,26,28,30,33H,2,5,7-8,12-14,17-18,21,23-24H2,1,3-4H3/t26-,28-,30-/m1/s1
InChIKeyJYZRXSXGHNORNZ-YQKLYGQBSA-N
XLogP8.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol 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 (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol?
The IUPAC name of (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol (CID 13105210) is (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol.
What is the SMILES notation for (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol?
The canonical SMILES for (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol is C=CC[C@@H]1CCC[C@@H](O)C[C@H]1c1ccc(C(C)(C)CCCCCC)cc1OCc1ccccc1.
What is the InChIKey of (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol?
The InChIKey is JYZRXSXGHNORNZ-YQKLYGQBSA-N. The full InChI is InChI=1S/C32H46O2/c1-5-7-8-12-21-32(3,4)27-19-20-29(30-23-28(33)18-13-17-26(30)14-6-2)31(22-27)34-24-25-15-10-9-11-16-25/h6,9-11,15-16,19-20,22,26,28,30,33H,2,5,7-8,12-14,17-18,21,23-24H2,1,3-4H3/t26-,28-,30-/m1/s1.
What are the key properties of (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol?
(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol has a molecular weight of 462.72 g/mol, XLogP of 8.72, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcycloheptan-1-ol is sourced from PubChem (CID 13105210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).