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

C15H18O3 — CID 157439967

IUPAC(3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one
SMILESC[C@@H](Cc1ccccc1)C(=O)C[C@@H]1C(=O)O[C@@H]1C
InChIInChI=1S/C15H18O3/c1-10(8-12-6-4-3-5-7-12)14(16)9-13-11(2)18-15(13)17/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11+,13-/m0/s1
InChIKeyBRNZMESDENYXLB-LOWVWBTDSA-N
MW246.31 g/mol
LogP2.39
Rot. Bonds5

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

(3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one (PubChem CID 157439967) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one
PubChem CID157439967
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one
SMILESC[C@@H](Cc1ccccc1)C(=O)C[C@@H]1C(=O)O[C@@H]1C
InChIInChI=1S/C15H18O3/c1-10(8-12-6-4-3-5-7-12)14(16)9-13-11(2)18-15(13)17/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11+,13-/m0/s1
InChIKeyBRNZMESDENYXLB-LOWVWBTDSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one with MolForge

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Related Compounds

(3S,4R)-3-[(3S)-4-(4-hydroxyphenyl)-3-methyl-2-oxobutyl]-4-methyloxetan-2-one
CID 160690757
4-methyl-3-oxo-5-phenylpentanoate
CID 23004149
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
(3S,4R)-3-[(3R)-3-amino-2-oxobutyl]-4-methyloxetan-2-one;2,2,2-trifluoroacetaldehyde
CID 159664955
CID 20537348
CID 20537348
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl 2-methyl-3-phenylpropanoate
CID 11105919
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
2-methyl-3-phenylpropanoyl cyanide
CID 130030635
4-methyl-5-phenylpent-1-en-3-one
CID 21353103

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one?
The IUPAC name of (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one (CID 157439967) is (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one.
What is the SMILES notation for (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one?
The canonical SMILES for (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one is C[C@@H](Cc1ccccc1)C(=O)C[C@@H]1C(=O)O[C@@H]1C.
What is the InChIKey of (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one?
The InChIKey is BRNZMESDENYXLB-LOWVWBTDSA-N. The full InChI is InChI=1S/C15H18O3/c1-10(8-12-6-4-3-5-7-12)14(16)9-13-11(2)18-15(13)17/h3-7,10-11,13H,8-9H2,1-2H3/t10-,11+,13-/m0/s1.
What are the key properties of (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one?
(3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one is sourced from PubChem (CID 157439967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).