methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate

C12H14O4 — CID 101113540

IUPACmethyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1COCc1ccccc1
InChIInChI=1S/C12H14O4/c1-14-12(13)11-10(16-11)8-15-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyQPCLGMIQGMSKON-MNOVXSKESA-N
MW222.24 g/mol
LogP1.14
Rot. Bonds5

About methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate

methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate (PubChem CID 101113540) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
PubChem CID101113540
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H]1COCc1ccccc1
InChIInChI=1S/C12H14O4/c1-14-12(13)11-10(16-11)8-15-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyQPCLGMIQGMSKON-MNOVXSKESA-N
XLogP1.14
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R,4R)-3-hydroxy-4-(phenylmethoxymethyl)oxetane-2-carboxylate
CID 15546087
3-(phenylmethoxymethyl)oxirane-2-carboxamide
CID 10130485
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
methyl 2-[(2R,3S,4R,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)-3-trimethylsilyloxolan-2-yl]acetate
CID 10361441
(2R,3R,5S)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-ol
CID 10977493
(2R,3S,4S,5R)-2-methoxy-5-(phenylmethoxymethyl)oxolane-3,4-diol
CID 11139675
phenyl-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanone
CID 146165841

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate (CID 101113540) is methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate is COC(=O)[C@H]1O[C@@H]1COCc1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate?
The InChIKey is QPCLGMIQGMSKON-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14O4/c1-14-12(13)11-10(16-11)8-15-7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate?
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate is sourced from PubChem (CID 101113540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).