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

C15H16O4 — CID 122214240

IUPACethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccccc1
InChIInChI=1S/C15H16O4/c1-2-18-13(16)11-8-9-12-14(17)19-15(11,12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+,15+/m0/s1
InChIKeyJMDLFCWCWIBBDH-YWPYICTPSA-N
MW260.29 g/mol
LogP2.03
Rot. Bonds3

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

ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 122214240) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID122214240
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccccc1
InChIInChI=1S/C15H16O4/c1-2-18-13(16)11-8-9-12-14(17)19-15(11,12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+,15+/m0/s1
InChIKeyJMDLFCWCWIBBDH-YWPYICTPSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945948
(3S,4S)-3-Hexyl-4-[(2R)-2-(phenylmethoxy)tridecyl]-2-oxetanone
CID 10026514
Ethyl 2-oxo-3-(phenylmethoxymethyl)cyclopentane-1-carboxylate
CID 19077654
Diethyl 2-(1,4,4a,5,7,11b-hexahydrobenzo[d][2]benzoxepin-4-yl)propanedioate
CID 6712804
alpha-Phenylpentyl camphorate
CID 114525
(3S,4S)-4-((S)-2-(Benzyloxy)tridecyl)-3-hexyloxetan-2-one
CID 13817934
(3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one
CID 10003601
(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
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
Dimethyl 3-[methoxy(phenyl)methyl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 74072320

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate (CID 122214240) is ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate is CCOC(=O)[C@@H]1CC[C@@H]2C(=O)O[C@@]21c1ccccc1.
What is the InChIKey of ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is JMDLFCWCWIBBDH-YWPYICTPSA-N. The full InChI is InChI=1S/C15H16O4/c1-2-18-13(16)11-8-9-12-14(17)19-15(11,12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3/t11-,12+,15+/m0/s1.
What are the key properties of ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5S)-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 122214240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).