(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one

C15H13F3O2 — CID 134982596

IUPAC(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one
SMILESO=C1CC[C@@]2(O)C(c3ccc(C(F)(F)F)cc3)=CC[C@H]12
InChIInChI=1S/C15H13F3O2/c16-15(17,18)10-3-1-9(2-4-10)11-5-6-12-13(19)7-8-14(11,12)20/h1-5,12,20H,6-8H2/t12-,14-/m1/s1
InChIKeyDQMWKDVAXILHMV-TZMCWYRMSA-N
MW282.26 g/mol
LogP3.20
Rot. Bonds1

About (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one

(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one (PubChem CID 134982596) has the molecular formula C15H13F3O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one
PubChem CID134982596
Molecular FormulaC15H13F3O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one
SMILESO=C1CC[C@@]2(O)C(c3ccc(C(F)(F)F)cc3)=CC[C@H]12
InChIInChI=1S/C15H13F3O2/c16-15(17,18)10-3-1-9(2-4-10)11-5-6-12-13(19)7-8-14(11,12)20/h1-5,12,20H,6-8H2/t12-,14-/m1/s1
InChIKeyDQMWKDVAXILHMV-TZMCWYRMSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5,5-Trifluoro-4-hydroxy-4-phenylpentan-2-one
CID 2853535
(4R)-5,5,5-trifluoro-4-hydroxy-4-phenylpentan-2-one
CID 744418
6,6,6-Trifluoro-5-hydroxy-5-phenylhexan-3-one
CID 2851817
(5R)-6,6,6-trifluoro-5-hydroxy-5-phenylhexan-3-one
CID 684565
(4S)-5,5,5-trifluoro-4-hydroxy-4-phenylpentan-2-one
CID 744419
(4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one
CID 101415809
(2R)-1,1,1-trifluoro-2-hydroxy-2-phenyldecan-4-one
CID 101891990
(4R)-5,5,5-trifluoro-4-hydroxy-4-(4-methylphenyl)pentan-2-one
CID 101891992
(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959831
(3aS,6aS)-4-(4-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
CID 134983069
(3aS,6aS)-4-(3-fluorophenyl)-3a-hydroxy-2,3,6,6a-tetrahydropentalen-1-one
CID 134993452
7,7,7-Trifluoro-6-hydroxy-2-methyl-6-phenyl-2-hepten-4-one
CID 2832879

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one?
The IUPAC name of (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one (CID 134982596) is (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one is O=C1CC[C@@]2(O)C(c3ccc(C(F)(F)F)cc3)=CC[C@H]12.
What is the InChIKey of (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one?
The InChIKey is DQMWKDVAXILHMV-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H13F3O2/c16-15(17,18)10-3-1-9(2-4-10)11-5-6-12-13(19)7-8-14(11,12)20/h1-5,12,20H,6-8H2/t12-,14-/m1/s1.
What are the key properties of (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one?
(3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one has a molecular weight of 282.26 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-hydroxy-4-[4-(trifluoromethyl)phenyl]-2,3,6,6a-tetrahydropentalen-1-one is sourced from PubChem (CID 134982596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).