methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate

C20H18O5 — CID 139095982

IUPACmethyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate
SMILESCOC(=O)C[C@@]1(C[C@H]2O[C@@H]2c2ccccc2)Oc2ccccc2C1=O
InChIInChI=1S/C20H18O5/c1-23-17(21)12-20(19(22)14-9-5-6-10-15(14)25-20)11-16-18(24-16)13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18-,20-/m1/s1
InChIKeyYCDUSEIKVWVHNU-YVWKXTFCSA-N
MW338.36 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate

methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate (PubChem CID 139095982) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate
PubChem CID139095982
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Namemethyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate
SMILESCOC(=O)C[C@@]1(C[C@H]2O[C@@H]2c2ccccc2)Oc2ccccc2C1=O
InChIInChI=1S/C20H18O5/c1-23-17(21)12-20(19(22)14-9-5-6-10-15(14)25-20)11-16-18(24-16)13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18-,20-/m1/s1
InChIKeyYCDUSEIKVWVHNU-YVWKXTFCSA-N
XLogP3.09
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[[(2S,3S)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
CID 15926581
methyl 2-[[(2R)-3-phenyloxiran-2-yl]methylsulfanyl]acetate
CID 88622037
methyl 2-(2,4-dioxo-3,8b-dihydroindeno[1,2-b]furan-3a-yl)acetate
CID 155678104
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
methyl (2S,2'R,3'S)-3-oxo-3'-phenyl-2'-prop-2-enylspiro[1-benzofuran-2,4'-3H-pyrrole]-2'-carboxylate
CID 138978408
methyl 4-oxo-3-penta-2,3-dienyl-2-phenyl-2H-chromene-3-carboxylate
CID 171780577
2-[(2R,3S)-3-phenyloxiran-2-yl]acetic acid
CID 135891060
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
methyl 4-[(2S,3S)-3-(4-benzylphenyl)oxiran-2-yl]butanoate
CID 71352791
dimethyl (1R,2R,11R,12R)-10,13-dioxo-3,20-dioxapentacyclo[10.8.0.02,11.04,9.014,19]icosa-4,6,8,14,16,18-hexaene-1,2-dicarboxylate
CID 101464223
methyl 3-[(4R,5R)-2-methyl-4,5-diphenyl-1,3-dioxolan-2-yl]propanoate
CID 10711237
methyl 3-oxo-3-[(1R,2R)-2-phenylcyclopropyl]propanoate
CID 101155586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate (CID 139095982) is methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate is COC(=O)C[C@@]1(C[C@H]2O[C@@H]2c2ccccc2)Oc2ccccc2C1=O.
What is the InChIKey of methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate?
The InChIKey is YCDUSEIKVWVHNU-YVWKXTFCSA-N. The full InChI is InChI=1S/C20H18O5/c1-23-17(21)12-20(19(22)14-9-5-6-10-15(14)25-20)11-16-18(24-16)13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18-,20-/m1/s1.
What are the key properties of methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate?
methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate has a molecular weight of 338.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-3-oxo-2-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-1-benzofuran-2-yl]acetate is sourced from PubChem (CID 139095982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).