methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate

C20H18O4 — CID 135078259

IUPACmethyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(c3ccccc3)OC(=O)C2[C@H]1c1ccccc1
InChIInChI=1S/C20H18O4/c1-23-18(21)15-12-20(14-10-6-3-7-11-14)17(19(22)24-20)16(15)13-8-4-2-5-9-13/h2-11,15-17H,12H2,1H3/t15-,16-,17?,20+/m0/s1
InChIKeyHAQQVBGNIATCJM-SEVYOHKTSA-N
MW322.36 g/mol
LogP3.03
Rot. Bonds3

About methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate

methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 135078259) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID135078259
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namemethyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(c3ccccc3)OC(=O)C2[C@H]1c1ccccc1
InChIInChI=1S/C20H18O4/c1-23-18(21)15-12-20(14-10-6-3-7-11-14)17(19(22)24-20)16(15)13-8-4-2-5-9-13/h2-11,15-17H,12H2,1H3/t15-,16-,17?,20+/m0/s1
InChIKeyHAQQVBGNIATCJM-SEVYOHKTSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

6-Oxabicyclo(3.1.0)hexane-2-carboxylic acid, 1,5-dimethyl-3-methylene-4-oxo-, diphenylmethyl ester
CID 3040650
ethyl (1S,4R,5S)-5-(2-fluorophenyl)-7-oxo-6-oxabicyclo[3.2.0]heptane-4-carboxylate
CID 134945948
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]non-3-ene-8-carboxylate
CID 67671189
methyl (3S,5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]nonane-8-carboxylate
CID 67671650
methyl (3R,5R,8S,9S)-9-(4-fluorophenyl)-3-[2-[2-(trifluoromethoxy)propan-2-yl]phenyl]-1-oxaspiro[4.4]nonane-8-carboxylate
CID 67672372
2-(3-Fluorophenyl)propan-2-yl 7-methyl-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[3.2.1]octane-4-carboxylate
CID 169868016
CID 174013345
CID 174013345
1-Methyl-7,7-diphenyl-2,6-dioxabicyclo[3.2.0]heptan-3-one
CID 343047
(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
Dimethy 5-methyl-7-oxo-2-phenyl-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730028

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate (CID 135078259) is methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate is COC(=O)[C@H]1C[C@]2(c3ccccc3)OC(=O)C2[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is HAQQVBGNIATCJM-SEVYOHKTSA-N. The full InChI is InChI=1S/C20H18O4/c1-23-18(21)15-12-20(14-10-6-3-7-11-14)17(19(22)24-20)16(15)13-8-4-2-5-9-13/h2-11,15-17H,12H2,1H3/t15-,16-,17?,20+/m0/s1.
What are the key properties of methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate?
methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5S)-7-oxo-2,5-diphenyl-6-oxabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 135078259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).