(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one

C12H14O3 — CID 134988868

IUPAC(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
SMILESC[C@H]1C(=O)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C12H14O3/c1-9-11(15-12(9)13)8-14-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyKVXZWSNOVZVLSE-MWLCHTKSSA-N
MW206.24 g/mol
LogP1.76
Rot. Bonds4

About (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one

(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one (PubChem CID 134988868) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
PubChem CID134988868
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
SMILESC[C@H]1C(=O)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C12H14O3/c1-9-11(15-12(9)13)8-14-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyKVXZWSNOVZVLSE-MWLCHTKSSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.76
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,4S,5S)-3,4-dimethyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 166718283
(4S,5R)-4-methyl-3-methylidene-5-(phenylmethoxymethyl)oxolan-2-one
CID 11390632
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 72570381
(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(3R,4S,5S)-3-benzyl-5-(phenylmethoxymethyl)-4-trimethylsilyloxolan-2-one
CID 12020935
3-ethyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 71242586
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 77175213
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
(2R,3aR,6R,6aR)-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 129385478

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one?
The IUPAC name of (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one (CID 134988868) is (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one.
What is the SMILES notation for (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one?
The canonical SMILES for (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one is C[C@H]1C(=O)O[C@@H]1COCc1ccccc1.
What is the InChIKey of (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one?
The InChIKey is KVXZWSNOVZVLSE-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-11(15-12(9)13)8-14-7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one?
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one has a molecular weight of 206.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one is sourced from PubChem (CID 134988868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).