benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate

C17H18O4 — CID 166439149

IUPACbenzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESO=C1O[C@@]2(C3CC3)[C@@H]1CC[C@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C17H18O4/c18-15(20-10-11-4-2-1-3-5-11)13-8-9-14-16(19)21-17(13,14)12-6-7-12/h1-5,12-14H,6-10H2/t13-,14+,17+/m0/s1
InChIKeyVIVVTDVXULNQFL-JJRVBVJISA-N
MW286.33 g/mol
LogP2.46
Rot. Bonds4

About benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate

benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 166439149) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID166439149
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namebenzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESO=C1O[C@@]2(C3CC3)[C@@H]1CC[C@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C17H18O4/c18-15(20-10-11-4-2-1-3-5-11)13-8-9-14-16(19)21-17(13,14)12-6-7-12/h1-5,12-14H,6-10H2/t13-,14+,17+/m0/s1
InChIKeyVIVVTDVXULNQFL-JJRVBVJISA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate 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
Diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate
CID 6712804
2-O-benzyl 6-O-ethyl 6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141104368
ethyl (1S,4R,5S)-5-(4-bromophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 60170804
(1S,5R)-Dibenzyl 5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71729998
tert-butyl (1S,2S,6S,9R)-8-oxo-6-(phenylmethoxymethyl)tricyclo[4.3.0.02,9]non-4-ene-9-carboxylate
CID 101896970
dimethyl (3aR,8aS)-8a-(phenylmethoxymethyl)-1,3,3a,6,7,8-hexahydroazulene-2,2-dicarboxylate
CID 102186321
ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 122214240
(1S,5R)-5-phenyl-6-oxabicyclo[3.2.0]heptan-7-one
CID 134892948
cis-dimethyl (3R,4S)-3-[(S)-methoxy(phenyl)methyl]-4-(2-methylprop-1-enyl)cyclopentane-1,1-dicarboxylate
CID 134940356
ethyl (1S,4R,5S)-5-(4-cyanophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945949
dimethyl (4S)-3-methylidene-4-[(2S)-2-methyl-5-phenyloxolan-2-yl]cyclopentane-1,1-dicarboxylate
CID 135006375

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate (CID 166439149) is benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate is O=C1O[C@@]2(C3CC3)[C@@H]1CC[C@H]2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is VIVVTDVXULNQFL-JJRVBVJISA-N. The full InChI is InChI=1S/C17H18O4/c18-15(20-10-11-4-2-1-3-5-11)13-8-9-14-16(19)21-17(13,14)12-6-7-12/h1-5,12-14H,6-10H2/t13-,14+,17+/m0/s1.
What are the key properties of benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4R,5S)-5-cyclopropyl-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 166439149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).