methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate

C16H20O6 — CID 102014082

IUPACmethyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@](C)(OC)[C@H]1C(OC)c1ccccc1
InChIInChI=1S/C16H20O6/c1-16(21-4)12(11(14(17)20-3)15(18)22-16)13(19-2)10-8-6-5-7-9-10/h5-9,11-13H,1-4H3/t11-,12+,13?,16+/m0/s1
InChIKeyUKEVTCWDPYLNEI-SZJPGTGFSA-N
MW308.33 g/mol
LogP1.70
Rot. Bonds5

About methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate

methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 102014082) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID102014082
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namemethyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@](C)(OC)[C@H]1C(OC)c1ccccc1
InChIInChI=1S/C16H20O6/c1-16(21-4)12(11(14(17)20-3)15(18)22-16)13(19-2)10-8-6-5-7-9-10/h5-9,11-13H,1-4H3/t11-,12+,13?,16+/m0/s1
InChIKeyUKEVTCWDPYLNEI-SZJPGTGFSA-N
XLogP1.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.70
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 (3R,4S,5S)-5-methoxy-4-[methoxy-(4-methylphenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate
CID 10782075
methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 7087006
methyl 6-methyl-2-oxo-6-(2-phenylethyl)oxane-3-carboxylate
CID 10869542
methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate
CID 134956842
methyl (3R,4R)-4-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 7086830
3-benzhydryl-5,5-dimethoxy-4-[methoxy(phenyl)methyl]-1,3-oxazolidin-2-one
CID 70303357
methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 15818515
methyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-2-methyloxirane-2-carboxylate
CID 139260373
methyl 4-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 2955663
methyl (2S,3R)-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 102364670
3-methoxy-3-phenylpropanoic acid
CID 13379217
ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 5301470

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate (CID 102014082) is methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate is COC(=O)[C@H]1C(=O)O[C@@](C)(OC)[C@H]1C(OC)c1ccccc1.
What is the InChIKey of methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is UKEVTCWDPYLNEI-SZJPGTGFSA-N. The full InChI is InChI=1S/C16H20O6/c1-16(21-4)12(11(14(17)20-3)15(18)22-16)13(19-2)10-8-6-5-7-9-10/h5-9,11-13H,1-4H3/t11-,12+,13?,16+/m0/s1.
What are the key properties of methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate?
methyl (3S,4R,5R)-5-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.70, 5 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-methoxy-4-[methoxy(phenyl)methyl]-5-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 102014082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).