methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate

C21H22O5 — CID 118720751

IUPACmethyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(OC)cc2)CC(=O)O[C@]1(C)c1ccccc1
InChIInChI=1S/C21H22O5/c1-20(16-7-5-4-6-8-16)21(19(23)25-3,14-18(22)26-20)13-15-9-11-17(24-2)12-10-15/h4-12H,13-14H2,1-3H3/t20-,21+/m1/s1
InChIKeyLXOMSRZWBMVSJL-RTWAWAEBSA-N
MW354.40 g/mol
LogP3.26
Rot. Bonds5

About methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate

methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate (PubChem CID 118720751) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
PubChem CID118720751
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(OC)cc2)CC(=O)O[C@]1(C)c1ccccc1
InChIInChI=1S/C21H22O5/c1-20(16-7-5-4-6-8-16)21(19(23)25-3,14-18(22)26-20)13-15-9-11-17(24-2)12-10-15/h4-12H,13-14H2,1-3H3/t20-,21+/m1/s1
InChIKeyLXOMSRZWBMVSJL-RTWAWAEBSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-(4-methoxyphenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364682
methyl 3-[(4-methoxyphenyl)methyl]-5-oxo-2-[2-(trifluoromethyl)phenyl]oxolane-3-carboxylate
CID 57401277
methyl 2-(furan-2-yl)-2-methyl-5-oxo-3-propyloxolane-3-carboxylate
CID 132510423
methyl (2R)-2-(4-bromophenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364680
2-[(4-methoxyphenyl)methyl]-2-phenylindene-1,3-dione
CID 56689373
trans-methyl (1R,2S)-2-(4-methoxyphenyl)-1,2-diphenylcyclopropane-1-carboxylate
CID 101031534
cis-methyl (1R,2R)-1,2-bis(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 101031556
methyl 1-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-5-phenyl-3H-pyridine-2-carboxylate
CID 11523453
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
methyl (2S)-1-[(4-methoxyphenyl)methyl]-4-oxo-2-(2-phenylethyl)azetidine-2-carboxylate
CID 102387644
methyl 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate
CID 113247475
(3S)-1-[(4-methoxyphenyl)methyl]-3-[(3R)-1-[(4-methoxyphenyl)methyl]-2-oxo-3-phenylpyrrolidine-3-carbonyl]-3-phenylpyrrolidin-2-one
CID 24756264

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate (CID 118720751) is methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate is COC(=O)[C@]1(Cc2ccc(OC)cc2)CC(=O)O[C@]1(C)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The InChIKey is LXOMSRZWBMVSJL-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H22O5/c1-20(16-7-5-4-6-8-16)21(19(23)25-3,14-18(22)26-20)13-15-9-11-17(24-2)12-10-15/h4-12H,13-14H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[(4-methoxyphenyl)methyl]-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate is sourced from PubChem (CID 118720751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).