(5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one

C14H12O3 — CID 134958373

IUPAC(5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one
SMILESC[C@]1(/C=C/C(=O)c2ccccc2)C=CC(=O)O1
InChIInChI=1S/C14H12O3/c1-14(10-8-13(16)17-14)9-7-12(15)11-5-3-2-4-6-11/h2-10H,1H3/b9-7+/t14-/m0/s1
InChIKeyPJKXPKVRSMTLQW-KGXGESDWSA-N
MW228.25 g/mol
LogP2.30
Rot. Bonds3

About (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one

(5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one (PubChem CID 134958373) has the molecular formula C14H12O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one.

Molecular Properties

Compound Name(5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one
PubChem CID134958373
Molecular FormulaC14H12O3
Molecular Weight228.25 g/mol
Exact Mass228.08
IUPAC Name(5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one
SMILESC[C@]1(/C=C/C(=O)c2ccccc2)C=CC(=O)O1
InChIInChI=1S/C14H12O3/c1-14(10-8-13(16)17-14)9-7-12(15)11-5-3-2-4-6-11/h2-10H,1H3/b9-7+/t14-/m0/s1
InChIKeyPJKXPKVRSMTLQW-KGXGESDWSA-N
XLogP2.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-bromo-5-oxofuran-2-yl]methyl benzoate
CID 101078741
CID 100937374
CID 100937374
5-[(E)-2-(3-methoxyphenyl)ethenyl]-5-methylfuran-2-one
CID 71770302
N-[(E)-3-oxo-3-phenylprop-1-enyl]propanamide
CID 121009504
(E)-3-[(1S,5R,6S)-2,2-dimethyl-6-phenyl-3-oxabicyclo[3.1.0]hexan-1-yl]-1-phenylprop-2-en-1-one
CID 132549132
3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174431067
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(Z)-1-phenylpent-2-en-1-one
CID 91998885
1-phenylhexa-2,4-dien-1-one
CID 57351073
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
(E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one
CID 11424290

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one?
The IUPAC name of (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one (CID 134958373) is (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one.
What is the SMILES notation for (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one?
The canonical SMILES for (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one is C[C@]1(/C=C/C(=O)c2ccccc2)C=CC(=O)O1.
What is the InChIKey of (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one?
The InChIKey is PJKXPKVRSMTLQW-KGXGESDWSA-N. The full InChI is InChI=1S/C14H12O3/c1-14(10-8-13(16)17-14)9-7-12(15)11-5-3-2-4-6-11/h2-10H,1H3/b9-7+/t14-/m0/s1.
What are the key properties of (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one?
(5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one has a molecular weight of 228.25 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-one is sourced from PubChem (CID 134958373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).