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

C26H30F3NO2 — CID 53469197

IUPAC(3R,9S)-4-ethyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
SMILESCCc1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C26H30F3NO2/c1-4-17-21-22(20-18(30-17)13-24(2,3)14-19(20)31)25(11-5-6-12-25)32-23(21)15-7-9-16(10-8-15)26(27,28)29/h7-10,19,23,31H,4-6,11-14H2,1-3H3/t19-,23+/m0/s1
InChIKeyMTUVDDPRZLURQM-WMZHIEFXSA-N
MW445.53 g/mol
LogP6.56
Rot. Bonds2

About (3R,9S)-4-ethyl-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-ethyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (PubChem CID 53469197) has the molecular formula C26H30F3NO2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (3R,9S)-4-ethyl-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-ethyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
PubChem CID53469197
Molecular FormulaC26H30F3NO2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(3R,9S)-4-ethyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
SMILESCCc1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C26H30F3NO2/c1-4-17-21-22(20-18(30-17)13-24(2,3)14-19(20)31)25(11-5-6-12-25)32-23(21)15-7-9-16(10-8-15)26(27,28)29/h7-10,19,23,31H,4-6,11-14H2,1-3H3/t19-,23+/m0/s1
InChIKeyMTUVDDPRZLURQM-WMZHIEFXSA-N
XLogP6.56
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,9S)-4-ethyl-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-ethyl-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-ethyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol (CID 53469197) is (3R,9S)-4-ethyl-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-ethyl-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-ethyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol is CCc1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (3R,9S)-4-ethyl-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 MTUVDDPRZLURQM-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H30F3NO2/c1-4-17-21-22(20-18(30-17)13-24(2,3)14-19(20)31)25(11-5-6-12-25)32-23(21)15-7-9-16(10-8-15)26(27,28)29/h7-10,19,23,31H,4-6,11-14H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of (3R,9S)-4-ethyl-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-ethyl-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 445.53 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-4-ethyl-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 53469197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).