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

C29H34F3NO4 — CID 53469200

IUPAC(3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
SMILESCC1(C)Cc2nc(C3CCOCC3)c3c(c2[C@@H](O)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H34F3NO4/c1-27(2)15-20-22(21(34)16-27)24-23(25(33-20)17-7-11-35-12-8-17)26(37-28(24)9-13-36-14-10-28)18-3-5-19(6-4-18)29(30,31)32/h3-6,17,21,26,34H,7-16H2,1-2H3/t21-,26+/m0/s1
InChIKeyPNOYUBDHYZXYSP-HFZDXXHNSA-N
MW517.59 g/mol
LogP6.13
Rot. Bonds2

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

(3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol (PubChem CID 53469200) has the molecular formula C29H34F3NO4 and a molecular weight of 517.59 g/mol. Its IUPAC name is (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol.

Molecular Properties

Compound Name(3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
PubChem CID53469200
Molecular FormulaC29H34F3NO4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name(3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
SMILESCC1(C)Cc2nc(C3CCOCC3)c3c(c2[C@@H](O)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H34F3NO4/c1-27(2)15-20-22(21(34)16-27)24-23(25(33-20)17-7-11-35-12-8-17)26(37-28(24)9-13-36-14-10-28)18-3-5-19(6-4-18)29(30,31)32/h3-6,17,21,26,34H,7-16H2,1-2H3/t21-,26+/m0/s1
InChIKeyPNOYUBDHYZXYSP-HFZDXXHNSA-N
XLogP6.13
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
The IUPAC name of (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol (CID 53469200) is (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol.
What is the SMILES notation for (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
The canonical SMILES for (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol is CC1(C)Cc2nc(C3CCOCC3)c3c(c2[C@@H](O)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
The InChIKey is PNOYUBDHYZXYSP-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H34F3NO4/c1-27(2)15-20-22(21(34)16-27)24-23(25(33-20)17-7-11-35-12-8-17)26(37-28(24)9-13-36-14-10-28)18-3-5-19(6-4-18)29(30,31)32/h3-6,17,21,26,34H,7-16H2,1-2H3/t21-,26+/m0/s1.
What are the key properties of (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
(3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol has a molecular weight of 517.59 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol is sourced from PubChem (CID 53469200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).