6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one

C16H20O3 — CID 11807429

IUPAC6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1CCCC2(CCCOCc3ccccc3)OC12
InChIInChI=1S/C16H20O3/c17-14-8-4-9-16(15(14)19-16)10-5-11-18-12-13-6-2-1-3-7-13/h1-3,6-7,15H,4-5,8-12H2
InChIKeyMSZZOUGEJPCTNX-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.87
Rot. Bonds6

About 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one

6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 11807429) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID11807429
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1CCCC2(CCCOCc3ccccc3)OC12
InChIInChI=1S/C16H20O3/c17-14-8-4-9-16(15(14)19-16)10-5-11-18-12-13-6-2-1-3-7-13/h1-3,6-7,15H,4-5,8-12H2
InChIKeyMSZZOUGEJPCTNX-UHFFFAOYSA-N
XLogP2.87
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-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

(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
2-(2-phenylmethoxyethyl)cyclohexan-1-one
CID 561952
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
CID 102280446
(2S)-2-methyl-2-(4-phenylmethoxybutyl)cyclohexan-1-one
CID 102124068
8,8-dioxo-3-(3-phenylmethoxypropyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963344
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
2-(5-phenylmethoxypent-2-ynyl)cyclohexan-1-one
CID 139255000
ethyl 1-(3-phenylmethoxypropyl)cyclopentane-1-carboxylate
CID 142267765
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
(2R)-2-butyl-2-(3-phenylmethoxypropyl)oxirane
CID 102021945
3-(3-phenylmethoxypropyl)oxolan-2-one
CID 177135266

Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one (CID 11807429) is 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one is O=C1CCCC2(CCCOCc3ccccc3)OC12.
What is the InChIKey of 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is MSZZOUGEJPCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-14-8-4-9-16(15(14)19-16)10-5-11-18-12-13-6-2-1-3-7-13/h1-3,6-7,15H,4-5,8-12H2.
What are the key properties of 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one?
6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 260.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 11807429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).