ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate

C20H26O4 — CID 164668940

IUPACethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate
SMILESCCCCC12C(=O)OC1(c1ccccc1)CCC2CC(=O)OCC
InChIInChI=1S/C20H26O4/c1-3-5-12-19-16(14-17(21)23-4-2)11-13-20(19,24-18(19)22)15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3
InChIKeyUNQULZHVUVJQPC-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.98
Rot. Bonds7

About ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate

ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate (PubChem CID 164668940) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate
PubChem CID164668940
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Nameethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate
SMILESCCCCC12C(=O)OC1(c1ccccc1)CCC2CC(=O)OCC
InChIInChI=1S/C20H26O4/c1-3-5-12-19-16(14-17(21)23-4-2)11-13-20(19,24-18(19)22)15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3
InChIKeyUNQULZHVUVJQPC-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate 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

ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945948
alpha-Phenylpentyl camphorate
CID 114525
(2E,4E)-5-[(1R,7S,8S,9R)-7-Acetyloxy-9-methyl-11-oxo-4-phenylmethoxycarbonyl-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
CID 16757559
(5R,8S,9R)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814477
(5S,8S,9S)-9-hydroxy-8-(2-hydroxypropan-2-yl)-9-(2-phenylmethoxyethyl)-2-oxaspiro[4.4]nonan-1-one
CID 24814612
(1S,5R)-Dibenzyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729998
Dimethyl 2-(4-methoxyphenyl)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730021
Dimethy 5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730028
Dimethyl 2-oxo-2a,3,5,6-tetrahydro-2H-benzo[6,7]indeno[7a,1-b]oxete-4,4(4aH)-dicarboxylate
CID 71730031
Dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 74072320
(1R,5S)-1-butyl-5-phenyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
CID 101035013
dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 102186321

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate?
The IUPAC name of ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate (CID 164668940) is ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate?
The canonical SMILES for ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate is CCCCC12C(=O)OC1(c1ccccc1)CCC2CC(=O)OCC.
What is the InChIKey of ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate?
The InChIKey is UNQULZHVUVJQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-3-5-12-19-16(14-17(21)23-4-2)11-13-20(19,24-18(19)22)15-9-7-6-8-10-15/h6-10,16H,3-5,11-14H2,1-2H3.
What are the key properties of ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate?
ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate has a molecular weight of 330.42 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-butyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptan-2-yl)acetate is sourced from PubChem (CID 164668940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).