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

C14H16O6 — CID 90662250

IUPACmethyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](c2ccc(OC)c(OC)c2)OC1=O
InChIInChI=1S/C14H16O6/c1-17-10-5-4-8(6-12(10)18-2)11-7-9(13(15)19-3)14(16)20-11/h4-6,9,11H,7H2,1-3H3/t9-,11-/m1/s1
InChIKeyXFAIKZAPQCAMMZ-MWLCHTKSSA-N
MW280.28 g/mol
LogP1.48
Rot. Bonds4

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

methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate (PubChem CID 90662250) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
PubChem CID90662250
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](c2ccc(OC)c(OC)c2)OC1=O
InChIInChI=1S/C14H16O6/c1-17-10-5-4-8(6-12(10)18-2)11-7-9(13(15)19-3)14(16)20-11/h4-6,9,11H,7H2,1-3H3/t9-,11-/m1/s1
InChIKeyXFAIKZAPQCAMMZ-MWLCHTKSSA-N
XLogP1.48
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.48
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 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
methyl (3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-methyl-2-oxooxolane-3-carboxylate
CID 10637526
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
2,5-bis(3,4-dimethoxyphenyl)oxolane
CID 13491508
methyl (2S,3R,5S)-2-(3,4-dimethoxyphenyl)-5-methylpiperidine-3-carboxylate
CID 10957323
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
(3R,4S)-4-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylic acid
CID 124747006
(4R,5R)-4-acetyl-5-(3,4-dimethoxyphenyl)oxolan-2-one
CID 71428897
[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
[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
N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide
CID 155987267

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate (CID 90662250) is methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate is COC(=O)[C@H]1C[C@H](c2ccc(OC)c(OC)c2)OC1=O.
What is the InChIKey of methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate?
The InChIKey is XFAIKZAPQCAMMZ-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H16O6/c1-17-10-5-4-8(6-12(10)18-2)11-7-9(13(15)19-3)14(16)20-11/h4-6,9,11H,7H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate?
methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-5-(3,4-dimethoxyphenyl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 90662250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).