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

C16H18O4 — CID 102343432

IUPACethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@H]2C(=O)O[C@@]21c1ccccc1
InChIInChI=1S/C16H18O4/c1-3-19-14(18)15(2)10-9-12-13(17)20-16(12,15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyCFYWWIKEBFUROD-RCBQFDQVSA-N
MW274.32 g/mol
LogP2.42
Rot. Bonds3

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

ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 102343432) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID102343432
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Nameethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate
SMILESCCOC(=O)[C@]1(C)CC[C@H]2C(=O)O[C@@]21c1ccccc1
InChIInChI=1S/C16H18O4/c1-3-19-14(18)15(2)10-9-12-13(17)20-16(12,15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3/t12-,15-,16-/m0/s1
InChIKeyCFYWWIKEBFUROD-RCBQFDQVSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate with MolForge

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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
ethyl (3aS,6R,6aS)-6a-(4-fluorophenyl)-6-methyl-4,5-dihydro-3aH-cyclopenta[b]furan-6-carboxylate
CID 162418843
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
dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate
CID 16719488
(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
tert-butyl (1R,4S)-1,5,6-tritert-butyl-3-phenyl-2-oxabicyclo[2.2.0]hex-5-ene-4-carboxylate
CID 21673219
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate (CID 102343432) is ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate is CCOC(=O)[C@]1(C)CC[C@H]2C(=O)O[C@@]21c1ccccc1.
What is the InChIKey of ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is CFYWWIKEBFUROD-RCBQFDQVSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-19-14(18)15(2)10-9-12-13(17)20-16(12,15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3/t12-,15-,16-/m0/s1.
What are the key properties of ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate?
ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,5R)-4-methyl-7-oxo-5-phenyl-6-oxabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 102343432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).