(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione

C15H16O3 — CID 14636618

IUPAC(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@]1(C)C(=O)O[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C15H16O3/c1-3-9-15(2)13(16)12(18-14(15)17)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3/t12-,15-/m0/s1
InChIKeyDANSVLUFOQMLFJ-WFASDCNBSA-N
MW244.29 g/mol
LogP2.31
Rot. Bonds4

About (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione

(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione (PubChem CID 14636618) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione.

Molecular Properties

Compound Name(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
PubChem CID14636618
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
SMILESC=CC[C@]1(C)C(=O)O[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C15H16O3/c1-3-9-15(2)13(16)12(18-14(15)17)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3/t12-,15-/m0/s1
InChIKeyDANSVLUFOQMLFJ-WFASDCNBSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
CID 14636614
(6S)-6-benzyl-3,3-dimethylmorpholine-2,5-dione
CID 139058219
(3S,5S)-3-methyl-5-propan-2-yl-3-prop-2-enyloxolane-2,4-dione
CID 14636621
(3-methyl-2-phenyl-3-prop-2-enylcyclopropen-1-yl)benzene
CID 12584652
(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
CID 122388225
(3R,4S)-3-benzyl-4-hydroxy-3-prop-2-enyloxolan-2-one
CID 57342184
2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one
CID 12987408
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963
(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
CID 102163320
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 23626667
(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one
CID 11402622
2-benzyl-4-methyl-4-prop-2-enyl-1H-isoquinolin-3-one
CID 53468157

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione?
The IUPAC name of (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione (CID 14636618) is (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione.
What is the SMILES notation for (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione?
The canonical SMILES for (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione is C=CC[C@]1(C)C(=O)O[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione?
The InChIKey is DANSVLUFOQMLFJ-WFASDCNBSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-9-15(2)13(16)12(18-14(15)17)10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2,2H3/t12-,15-/m0/s1.
What are the key properties of (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione?
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione has a molecular weight of 244.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione is sourced from PubChem (CID 14636618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).