(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

C29H34F3NO2 — CID 53467960

IUPAC(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
SMILESCC1(C)Cc2nc(C3CCCC3)c3c(c2[C@@H](O)C1)C1(CCCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H34F3NO2/c1-27(2)15-20-22(21(34)16-27)24-23(25(33-20)17-7-3-4-8-17)26(35-28(24)13-5-6-14-28)18-9-11-19(12-10-18)29(30,31)32/h9-12,17,21,26,34H,3-8,13-16H2,1-2H3/t21-,26+/m0/s1
InChIKeyXDWTXVGIGJYTGD-HFZDXXHNSA-N
MW485.59 g/mol
LogP7.65
Rot. Bonds2

About (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (PubChem CID 53467960) has the molecular formula C29H34F3NO2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

Molecular Properties

Compound Name(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
PubChem CID53467960
Molecular FormulaC29H34F3NO2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
SMILESCC1(C)Cc2nc(C3CCCC3)c3c(c2[C@@H](O)C1)C1(CCCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H34F3NO2/c1-27(2)15-20-22(21(34)16-27)24-23(25(33-20)17-7-3-4-8-17)26(35-28(24)13-5-6-14-28)18-9-11-19(12-10-18)29(30,31)32/h9-12,17,21,26,34H,3-8,13-16H2,1-2H3/t21-,26+/m0/s1
InChIKeyXDWTXVGIGJYTGD-HFZDXXHNSA-N
XLogP7.65
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The IUPAC name of (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 53467960) is (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.
What is the SMILES notation for (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The canonical SMILES for (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is CC1(C)Cc2nc(C3CCCC3)c3c(c2[C@@H](O)C1)C1(CCCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The InChIKey is XDWTXVGIGJYTGD-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H34F3NO2/c1-27(2)15-20-22(21(34)16-27)24-23(25(33-20)17-7-3-4-8-17)26(35-28(24)13-5-6-14-28)18-9-11-19(12-10-18)29(30,31)32/h9-12,17,21,26,34H,3-8,13-16H2,1-2H3/t21-,26+/m0/s1.
What are the key properties of (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol has a molecular weight of 485.59 g/mol, XLogP of 7.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is sourced from PubChem (CID 53467960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).