(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one

C15H20O4 — CID 71504858

IUPAC(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one
SMILESCOC/C=C/[C@H](CC(=O)CO)OCc1ccccc1
InChIInChI=1S/C15H20O4/c1-18-9-5-8-15(10-14(17)11-16)19-12-13-6-3-2-4-7-13/h2-8,15-16H,9-12H2,1H3/b8-5+/t15-/m1/s1
InChIKeyADUAQPVCKUXFGF-SBJJXXPASA-N
MW264.32 g/mol
LogP1.73
Rot. Bonds9

About (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one

(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one (PubChem CID 71504858) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one.

Molecular Properties

Compound Name(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one
PubChem CID71504858
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one
SMILESCOC/C=C/[C@H](CC(=O)CO)OCc1ccccc1
InChIInChI=1S/C15H20O4/c1-18-9-5-8-15(10-14(17)11-16)19-12-13-6-3-2-4-7-13/h2-8,15-16H,9-12H2,1H3/b8-5+/t15-/m1/s1
InChIKeyADUAQPVCKUXFGF-SBJJXXPASA-N
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-formyl-N-methoxy-1-[(E,4S)-7-methoxy-2-oxo-4-phenylmethoxyhept-5-enyl]-N-methylpyrrole-2-carboxamide
CID 71503561
(2S)-5-methyl-4-oxo-2-phenylmethoxyhexanal
CID 102575982
(2R)-4-oxo-2-phenylmethoxydecanal
CID 102575981
methyl (E,4R)-8-hydroxy-4-phenylmethoxyoct-2-enoate
CID 11832740
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
dimethyl 2-[(E)-4-methoxy-1-phenylbut-2-enyl]propanedioate
CID 12030871
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
benzyl 3-hydroxybutanoate
CID 562226
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185

Frequently Asked Questions

What is the IUPAC name of (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one?
The IUPAC name of (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one (CID 71504858) is (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one.
What is the SMILES notation for (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one?
The canonical SMILES for (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one is COC/C=C/[C@H](CC(=O)CO)OCc1ccccc1.
What is the InChIKey of (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one?
The InChIKey is ADUAQPVCKUXFGF-SBJJXXPASA-N. The full InChI is InChI=1S/C15H20O4/c1-18-9-5-8-15(10-14(17)11-16)19-12-13-6-3-2-4-7-13/h2-8,15-16H,9-12H2,1H3/b8-5+/t15-/m1/s1.
What are the key properties of (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one?
(E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-1-hydroxy-7-methoxy-4-phenylmethoxyhept-5-en-2-one is sourced from PubChem (CID 71504858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).