(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

C27H32F3NO2 — CID 53469394

IUPAC(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1cccc(C(F)(F)F)c1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C27H32F3NO2/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(10-5-6-11-26)33-24(21)16-8-7-9-17(12-16)27(28,29)30/h7-9,12,15,19,24,32H,5-6,10-11,13-14H2,1-4H3/t19-,24+/m0/s1
InChIKeyBKBQCUXKCHRISG-YADARESESA-N
MW459.55 g/mol
LogP7.12
Rot. Bonds2

About (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol

(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (PubChem CID 53469394) has the molecular formula C27H32F3NO2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol.

Molecular Properties

Compound Name(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
PubChem CID53469394
Molecular FormulaC27H32F3NO2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1cccc(C(F)(F)F)c1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C27H32F3NO2/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(10-5-6-11-26)33-24(21)16-8-7-9-17(12-16)27(28,29)30/h7-9,12,15,19,24,32H,5-6,10-11,13-14H2,1-4H3/t19-,24+/m0/s1
InChIKeyBKBQCUXKCHRISG-YADARESESA-N
XLogP7.12
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(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)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The IUPAC name of (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 53469394) is (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(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)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The canonical SMILES for (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is CC(C)c1nc2c(c3c1[C@@H](c1cccc(C(F)(F)F)c1)OC31CCCC1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
The InChIKey is BKBQCUXKCHRISG-YADARESESA-N. The full InChI is InChI=1S/C27H32F3NO2/c1-15(2)23-21-22(20-18(31-23)13-25(3,4)14-19(20)32)26(10-5-6-11-26)33-24(21)16-8-7-9-17(12-16)27(28,29)30/h7-9,12,15,19,24,32H,5-6,10-11,13-14H2,1-4H3/t19-,24+/m0/s1.
What are the key properties of (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol?
(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol has a molecular weight of 459.55 g/mol, XLogP of 7.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[3-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is sourced from PubChem (CID 53469394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).