(3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one

C14H15FO2 — CID 59568768

IUPAC(3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1C[C@H](c2ccc(F)c(C)c2)OC1=O
InChIInChI=1S/C14H15FO2/c1-3-4-11-8-13(17-14(11)16)10-5-6-12(15)9(2)7-10/h3,5-7,11,13H,1,4,8H2,2H3/t11-,13+/m0/s1
InChIKeyXKXXVABCDRQICV-WCQYABFASA-N
MW234.27 g/mol
LogP3.31
Rot. Bonds3

About (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one

(3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one (PubChem CID 59568768) has the molecular formula C14H15FO2 and a molecular weight of 234.27 g/mol. Its IUPAC name is (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one
PubChem CID59568768
Molecular FormulaC14H15FO2
Molecular Weight234.27 g/mol
Exact Mass234.11
IUPAC Name(3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1C[C@H](c2ccc(F)c(C)c2)OC1=O
InChIInChI=1S/C14H15FO2/c1-3-4-11-8-13(17-14(11)16)10-5-6-12(15)9(2)7-10/h3,5-7,11,13H,1,4,8H2,2H3/t11-,13+/m0/s1
InChIKeyXKXXVABCDRQICV-WCQYABFASA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one (CID 59568768) is (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one is C=CC[C@H]1C[C@H](c2ccc(F)c(C)c2)OC1=O.
What is the InChIKey of (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one?
The InChIKey is XKXXVABCDRQICV-WCQYABFASA-N. The full InChI is InChI=1S/C14H15FO2/c1-3-4-11-8-13(17-14(11)16)10-5-6-12(15)9(2)7-10/h3,5-7,11,13H,1,4,8H2,2H3/t11-,13+/m0/s1.
What are the key properties of (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one?
(3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one has a molecular weight of 234.27 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 59568768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).