(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one

C18H18O3 — CID 15395993

IUPAC(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
SMILESO=C1O[C@@H](CCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C18H18O3/c19-18-17(20-13-15-9-5-2-6-10-15)16(21-18)12-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKeyNJYPIGGJUIDKHS-IRXDYDNUSA-N
MW282.34 g/mol
LogP3.13
Rot. Bonds6

About (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one

(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one (PubChem CID 15395993) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
PubChem CID15395993
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one
SMILESO=C1O[C@@H](CCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C18H18O3/c19-18-17(20-13-15-9-5-2-6-10-15)16(21-18)12-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKeyNJYPIGGJUIDKHS-IRXDYDNUSA-N
XLogP3.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.13
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,4R)-4-(4-hydroxybutyl)-3-phenylmethoxyoxetan-2-one
CID 11097002
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
(3R,4S)-4-(2-phenylethyl)-3-trimethylsilyloxetan-2-one
CID 134988727
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(2S,3S,6R)-2-(iodomethyl)-3,6-bis(phenylmethoxy)-3,6-dihydro-2H-furo[3,2-b]furan-5-one
CID 91488552
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(2R,6R,7S)-2,6,7-tris(phenylmethoxy)-4-oxaspiro[2.4]heptan-5-one
CID 153209161
(3R,4S,5R,6R)-2-(difluoromethylidene)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane;(3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-one
CID 123693532
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one?
The IUPAC name of (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one (CID 15395993) is (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one.
What is the SMILES notation for (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one?
The canonical SMILES for (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one is O=C1O[C@@H](CCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one?
The InChIKey is NJYPIGGJUIDKHS-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18O3/c19-18-17(20-13-15-9-5-2-6-10-15)16(21-18)12-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one?
(3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one has a molecular weight of 282.34 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(2-phenylethyl)-3-phenylmethoxyoxetan-2-one is sourced from PubChem (CID 15395993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).