(2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one

C16H20O3 — CID 11470965

IUPAC(2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one
SMILESC=C[C@H](c1ccccc1)[C@@H]1C[C@@H](O)[C@@H](OC)CC1=O
InChIInChI=1S/C16H20O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-8,12-13,15-16,18H,1,9-10H2,2H3/t12-,13+,15-,16+/m1/s1
InChIKeyXFQZPZFTYDDJIR-CLWVCHIJSA-N
MW260.33 g/mol
LogP2.31
Rot. Bonds4

About (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one

(2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one (PubChem CID 11470965) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one
PubChem CID11470965
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one
SMILESC=C[C@H](c1ccccc1)[C@@H]1C[C@@H](O)[C@@H](OC)CC1=O
InChIInChI=1S/C16H20O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-8,12-13,15-16,18H,1,9-10H2,2H3/t12-,13+,15-,16+/m1/s1
InChIKeyXFQZPZFTYDDJIR-CLWVCHIJSA-N
XLogP2.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]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 (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one?
The IUPAC name of (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one (CID 11470965) is (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one.
What is the SMILES notation for (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one?
The canonical SMILES for (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one is C=C[C@H](c1ccccc1)[C@@H]1C[C@@H](O)[C@@H](OC)CC1=O.
What is the InChIKey of (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one?
The InChIKey is XFQZPZFTYDDJIR-CLWVCHIJSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-8,12-13,15-16,18H,1,9-10H2,2H3/t12-,13+,15-,16+/m1/s1.
What are the key properties of (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one?
(2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one has a molecular weight of 260.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one is sourced from PubChem (CID 11470965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).