(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one

C14H18O3 — CID 10537649

IUPAC(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
SMILESC[C@H](COCc1ccccc1)[C@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C14H18O3/c1-10(13-11(2)14(15)17-13)8-16-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyMUPWRGWHEAFDOJ-NQBHXWOUSA-N
MW234.29 g/mol
LogP2.40
Rot. Bonds5

About (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one

(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one (PubChem CID 10537649) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
PubChem CID10537649
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
SMILESC[C@H](COCc1ccccc1)[C@H]1OC(=O)[C@@H]1C
InChIInChI=1S/C14H18O3/c1-10(13-11(2)14(15)17-13)8-16-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13-/m1/s1
InChIKeyMUPWRGWHEAFDOJ-NQBHXWOUSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
(2S,3aR,6S,7R,7aR)-2-methoxy-2,7-dimethyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
CID 10980960
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(3R,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
CID 101455375
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(2S,3R)-3,5-dimethyl-2-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-6-ol
CID 11807969
(3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]oxolan-2-one
CID 102207627
trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
CID 10539288
(3R,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3-(2-methylpropyl)oxolan-2-one
CID 66645562

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one?
The IUPAC name of (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one (CID 10537649) is (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one.
What is the SMILES notation for (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one?
The canonical SMILES for (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one is C[C@H](COCc1ccccc1)[C@H]1OC(=O)[C@@H]1C.
What is the InChIKey of (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one?
The InChIKey is MUPWRGWHEAFDOJ-NQBHXWOUSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(13-11(2)14(15)17-13)8-16-9-12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11-,13-/m1/s1.
What are the key properties of (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one?
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one is sourced from PubChem (CID 10537649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).