cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one

C30H42O3 — CID 70360113

IUPACcis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc([C@H]2CC(=O)CC[C@@H]2CCO)c(OCc2ccccc2)c1
InChIInChI=1S/C30H42O3/c1-4-5-6-10-18-30(2,3)25-14-16-27(28-21-26(32)15-13-24(28)17-19-31)29(20-25)33-22-23-11-8-7-9-12-23/h7-9,11-12,14,16,20,24,28,31H,4-6,10,13,15,17-19,21-22H2,1-3H3/t24-,28+/m1/s1
InChIKeyMHKCQKFZWALYOT-YWEHKCAJSA-N
MW450.66 g/mol
LogP7.35
Rot. Bonds12

About cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one

cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one (PubChem CID 70360113) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
PubChem CID70360113
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Namecis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one
SMILESCCCCCCC(C)(C)c1ccc([C@H]2CC(=O)CC[C@@H]2CCO)c(OCc2ccccc2)c1
InChIInChI=1S/C30H42O3/c1-4-5-6-10-18-30(2,3)25-14-16-27(28-21-26(32)15-13-24(28)17-19-31)29(20-25)33-22-23-11-8-7-9-12-23/h7-9,11-12,14,16,20,24,28,31H,4-6,10,13,15,17-19,21-22H2,1-3H3/t24-,28+/m1/s1
InChIKeyMHKCQKFZWALYOT-YWEHKCAJSA-N
XLogP7.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one 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 cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one (CID 70360113) is cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one is CCCCCCC(C)(C)c1ccc([C@H]2CC(=O)CC[C@@H]2CCO)c(OCc2ccccc2)c1.
What is the InChIKey of cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one?
The InChIKey is MHKCQKFZWALYOT-YWEHKCAJSA-N. The full InChI is InChI=1S/C30H42O3/c1-4-5-6-10-18-30(2,3)25-14-16-27(28-21-26(32)15-13-24(28)17-19-31)29(20-25)33-22-23-11-8-7-9-12-23/h7-9,11-12,14,16,20,24,28,31H,4-6,10,13,15,17-19,21-22H2,1-3H3/t24-,28+/m1/s1.
What are the key properties of cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one?
cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one has a molecular weight of 450.66 g/mol, XLogP of 7.35, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-4-(2-hydroxyethyl)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]cyclohexan-1-one is sourced from PubChem (CID 70360113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).