(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one

C17H20O2 — CID 11402622

IUPAC(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@]1(C)C(=O)OC[C@H]1[C@H](C=C)c1ccccc1
InChIInChI=1S/C17H20O2/c1-4-11-17(3)15(12-19-16(17)18)14(5-2)13-9-7-6-8-10-13/h4-10,14-15H,1-2,11-12H2,3H3/t14-,15+,17+/m1/s1
InChIKeyROXMGRUZZXUKDM-VYDXJSESSA-N
MW256.34 g/mol
LogP3.71
Rot. Bonds5

About (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one

(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one (PubChem CID 11402622) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one
PubChem CID11402622
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@]1(C)C(=O)OC[C@H]1[C@H](C=C)c1ccccc1
InChIInChI=1S/C17H20O2/c1-4-11-17(3)15(12-19-16(17)18)14(5-2)13-9-7-6-8-10-13/h4-10,14-15H,1-2,11-12H2,3H3/t14-,15+,17+/m1/s1
InChIKeyROXMGRUZZXUKDM-VYDXJSESSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
CID 102163320
(3R,4S)-3-benzyl-4-hydroxy-3-prop-2-enyloxolan-2-one
CID 57342184
3,3-dichloro-4-[chloro(phenyl)methyl]oxolan-2-one
CID 12957226
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-[(1R)-1-phenylethyl]-3-prop-2-enylpyrrolidin-2-one
CID 142700779
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
(4S)-3-methyl-4-[(1S)-1-phenylbut-3-enyl]-1,3-oxazolidin-2-one
CID 59918948
2-(1-phenylprop-2-enyl)thiepan-3-one
CID 14200675
(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione
CID 100919774
4-[1-(dimethylamino)ethyl]-3,3-diphenyloxolan-2-one
CID 140784136
3,5-dimethyl-3-prop-2-enyloxolane-2,4-dione
CID 14636614
3a-(4,4-diphenylbutyl)-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392409

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one (CID 11402622) is (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one is C=CC[C@]1(C)C(=O)OC[C@H]1[C@H](C=C)c1ccccc1.
What is the InChIKey of (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one?
The InChIKey is ROXMGRUZZXUKDM-VYDXJSESSA-N. The full InChI is InChI=1S/C17H20O2/c1-4-11-17(3)15(12-19-16(17)18)14(5-2)13-9-7-6-8-10-13/h4-10,14-15H,1-2,11-12H2,3H3/t14-,15+,17+/m1/s1.
What are the key properties of (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one?
(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 11402622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).