methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate

C15H18O6 — CID 10637526

IUPACmethyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1C
InChIInChI=1S/C15H18O6/c1-8-12(14(16)20-4)15(17)21-13(8)9-5-6-10(18-2)11(7-9)19-3/h5-8,12-13H,1-4H3/t8-,12+,13-/m1/s1
InChIKeyZMSMHKXLRMPEMA-OXHMUOHRSA-N
MW294.30 g/mol
LogP1.73
Rot. Bonds4

About methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate

methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate (PubChem CID 10637526) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
PubChem CID10637526
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namemethyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1C
InChIInChI=1S/C15H18O6/c1-8-12(14(16)20-4)15(17)21-13(8)9-5-6-10(18-2)11(7-9)19-3/h5-8,12-13H,1-4H3/t8-,12+,13-/m1/s1
InChIKeyZMSMHKXLRMPEMA-OXHMUOHRSA-N
XLogP1.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
CID 90662250
dimethyl 2-oxo-5-(2,4,5-trimethoxyphenyl)oxolane-3,4-dicarboxylate
CID 3840659
(3S,4S,5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dimethyloxolan-2-one
CID 102187851
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10550456
(3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-one
CID 163092093
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 166441849
4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
CID 7347240

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate (CID 10637526) is methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate is COC(=O)[C@H]1C(=O)O[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1C.
What is the InChIKey of methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is ZMSMHKXLRMPEMA-OXHMUOHRSA-N. The full InChI is InChI=1S/C15H18O6/c1-8-12(14(16)20-4)15(17)21-13(8)9-5-6-10(18-2)11(7-9)19-3/h5-8,12-13H,1-4H3/t8-,12+,13-/m1/s1.
What are the key properties of methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate?
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 294.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 10637526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).