(4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one

C18H13F3O2 — CID 52944457

IUPAC(4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H13F3O2/c1-11-15(12-5-3-2-4-6-12)16(23-17(11)22)13-7-9-14(10-8-13)18(19,20)21/h2-10,15-16H,1H2/t15-,16-/m1/s1
InChIKeyOIBRFDPGAMPUCX-HZPDHXFCSA-N
MW318.29 g/mol
LogP4.64
Rot. Bonds2

About (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one

(4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one (PubChem CID 52944457) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
PubChem CID52944457
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name(4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one
SMILESC=C1C(=O)O[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H13F3O2/c1-11-15(12-5-3-2-4-6-12)16(23-17(11)22)13-7-9-14(10-8-13)18(19,20)21/h2-10,15-16H,1H2/t15-,16-/m1/s1
InChIKeyOIBRFDPGAMPUCX-HZPDHXFCSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The IUPAC name of (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one (CID 52944457) is (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one.
What is the SMILES notation for (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The canonical SMILES for (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one is C=C1C(=O)O[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one?
The InChIKey is OIBRFDPGAMPUCX-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H13F3O2/c1-11-15(12-5-3-2-4-6-12)16(23-17(11)22)13-7-9-14(10-8-13)18(19,20)21/h2-10,15-16H,1H2/t15-,16-/m1/s1.
What are the key properties of (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one?
(4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one has a molecular weight of 318.29 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-methylidene-4-phenyl-5-[4-(trifluoromethyl)phenyl]oxolan-2-one is sourced from PubChem (CID 52944457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).