(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one

C11H12O3 — CID 10058396

IUPAC(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
SMILESCO[C@]1(C)C(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C11H12O3/c1-11(13-2)9(14-10(11)12)8-6-4-3-5-7-8/h3-7,9H,1-2H3/t9-,11+/m1/s1
InChIKeyARUSFZZSOJWHMF-KOLCDFICSA-N
MW192.21 g/mol
LogP1.69
Rot. Bonds2

About (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one

(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one (PubChem CID 10058396) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
PubChem CID10058396
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
SMILESCO[C@]1(C)C(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C11H12O3/c1-11(13-2)9(14-10(11)12)8-6-4-3-5-7-8/h3-7,9H,1-2H3/t9-,11+/m1/s1
InChIKeyARUSFZZSOJWHMF-KOLCDFICSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.69
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

3,3-dichloro-4-phenyloxetan-2-one
CID 12622625
(5S)-3,3,4,4-tetrahydroxy-5-phenyloxolan-2-one
CID 7103134
3,3,4,4-tetrahydroxy-5-phenyloxolan-2-one
CID 11834613
(1S)-4,4-dimethyl-1-phenyl-2-oxaspiro[5.5]undecane-3,5-dione
CID 706721
methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
(4S,5S)-2-methoxy-2-methyl-4,5-diphenyl-1,3-dioxolane
CID 14972315
(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 723175
10-phenyl-9-oxadispiro[2.1.25.33]decane-4,8-dione
CID 10105781
methyl (1S,3S,3aS,6S,6aR)-4-oxo-1,3,6-triphenyl-1,3,6,6a-tetrahydrofuro[3,4-c]furan-3a-carboxylate
CID 177446641
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
3,3-dimethyl-2-phenyl-2H-pyran-4-one
CID 132511833

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one?
The IUPAC name of (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one (CID 10058396) is (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one.
What is the SMILES notation for (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one?
The canonical SMILES for (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one is CO[C@]1(C)C(=O)O[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one?
The InChIKey is ARUSFZZSOJWHMF-KOLCDFICSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(13-2)9(14-10(11)12)8-6-4-3-5-7-8/h3-7,9H,1-2H3/t9-,11+/m1/s1.
What are the key properties of (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one?
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one has a molecular weight of 192.21 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one is sourced from PubChem (CID 10058396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).