(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione

C17H17F3O3 — CID 135007186

IUPAC(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESO=C1CC[C@]2(Cc3ccc(C(F)(F)F)cc3)C(=O)CC[C@]2(O)C1
InChIInChI=1S/C17H17F3O3/c18-17(19,20)12-3-1-11(2-4-12)9-15-7-5-13(21)10-16(15,23)8-6-14(15)22/h1-4,23H,5-10H2/t15-,16-/m0/s1
InChIKeyJSZVVCLIMOVHSF-HOTGVXAUSA-N
MW326.31 g/mol
LogP3.08
Rot. Bonds2

About (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione

(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione (PubChem CID 135007186) has the molecular formula C17H17F3O3 and a molecular weight of 326.31 g/mol. Its IUPAC name is (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione.

Molecular Properties

Compound Name(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
PubChem CID135007186
Molecular FormulaC17H17F3O3
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
SMILESO=C1CC[C@]2(Cc3ccc(C(F)(F)F)cc3)C(=O)CC[C@]2(O)C1
InChIInChI=1S/C17H17F3O3/c18-17(19,20)12-3-1-11(2-4-12)9-15-7-5-13(21)10-16(15,23)8-6-14(15)22/h1-4,23H,5-10H2/t15-,16-/m0/s1
InChIKeyJSZVVCLIMOVHSF-HOTGVXAUSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
5,5-Difluoro-4-hydroxy-3,4-dimethyl-3-[2-(4-phenylphenyl)ethyl]pentan-2-one
CID 121480202
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
(3aS,7aR)-7a-[(4-chlorophenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 24970471
(3aR,4R,5S,7aR)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101729464
(3aS,7aR)-7a-benzyl-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575745
(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575747
(3aS,7aR)-3a-hydroxy-7a-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575749
(3aS,7aR)-3a-hydroxy-7a-[(4-methylphenyl)methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135006503
(3aS,7aS)-3a-hydroxy-7a-(3-phenylpropyl)-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 135006723
(3aR,4R,5S,7aS)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 139263690
(5R,8S,11R,13S,14S,17S)-11-(4-ethenylphenyl)-5,17-dihydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87432709

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The IUPAC name of (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione (CID 135007186) is (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione.
What is the SMILES notation for (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The canonical SMILES for (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione is O=C1CC[C@]2(Cc3ccc(C(F)(F)F)cc3)C(=O)CC[C@]2(O)C1.
What is the InChIKey of (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
The InChIKey is JSZVVCLIMOVHSF-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H17F3O3/c18-17(19,20)12-3-1-11(2-4-12)9-15-7-5-13(21)10-16(15,23)8-6-14(15)22/h1-4,23H,5-10H2/t15-,16-/m0/s1.
What are the key properties of (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione?
(3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione has a molecular weight of 326.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-hydroxy-7a-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-indene-1,5-dione is sourced from PubChem (CID 135007186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).