(3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one

C15H18O4 — CID 101455375

IUPAC(3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
SMILESCC(=O)C[C@H](OCc1ccccc1)[C@@H]1OC(=O)[C@H]1C
InChIInChI=1S/C15H18O4/c1-10(16)8-13(14-11(2)15(17)19-14)18-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-9H2,1-2H3/t11-,13-,14+/m0/s1
InChIKeyAJSYVSQPEJOHFA-FPMFFAJLSA-N
MW262.30 g/mol
LogP2.11
Rot. Bonds6

About (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one

(3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one (PubChem CID 101455375) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
PubChem CID101455375
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
SMILESCC(=O)C[C@H](OCc1ccccc1)[C@@H]1OC(=O)[C@H]1C
InChIInChI=1S/C15H18O4/c1-10(16)8-13(14-11(2)15(17)19-14)18-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-9H2,1-2H3/t11-,13-,14+/m0/s1
InChIKeyAJSYVSQPEJOHFA-FPMFFAJLSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one
CID 23726556
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
5,5,5-trichloro-4-phenylmethoxypentan-2-one
CID 23726238
(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355
(3R,4S)-3-methyl-4-(phenylmethoxymethyl)oxetan-2-one
CID 134988868
acetic acid;phenylmethoxymethylbenzene
CID 175214238
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
(2R)-2-[(2R)-5-oxo-4-phenylmethoxy-2H-furan-2-yl]-2-phenylmethoxyacetic acid
CID 10808026

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one?
The IUPAC name of (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one (CID 101455375) is (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one?
The canonical SMILES for (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one is CC(=O)C[C@H](OCc1ccccc1)[C@@H]1OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one?
The InChIKey is AJSYVSQPEJOHFA-FPMFFAJLSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(16)8-13(14-11(2)15(17)19-14)18-9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-9H2,1-2H3/t11-,13-,14+/m0/s1.
What are the key properties of (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one?
(3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one has a molecular weight of 262.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-[(1S)-3-oxo-1-phenylmethoxybutyl]oxetan-2-one is sourced from PubChem (CID 101455375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).