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

C28H34F3NO3 — CID 53467750

IUPAC(3R,9S)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
SMILESCC1(C)Cc2nc(C(C)(C)C)c3c(c2[C@@H](O)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3NO3/c1-25(2,3)24-21-22(20-18(32-24)14-26(4,5)15-19(20)33)27(10-12-34-13-11-27)35-23(21)16-6-8-17(9-7-16)28(29,30)31/h6-9,19,23,33H,10-15H2,1-5H3/t19-,23+/m0/s1
InChIKeyNSQYJMLMLUBXER-WMZHIEFXSA-N
MW489.58 g/mol
LogP6.53
Rot. Bonds1

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

(3R,9S)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol (PubChem CID 53467750) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (3R,9S)-4-tert-butyl-7,7-dimethyl-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)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
PubChem CID53467750
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name(3R,9S)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
SMILESCC1(C)Cc2nc(C(C)(C)C)c3c(c2[C@@H](O)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H34F3NO3/c1-25(2,3)24-21-22(20-18(32-24)14-26(4,5)15-19(20)33)27(10-12-34-13-11-27)35-23(21)16-6-8-17(9-7-16)28(29,30)31/h6-9,19,23,33H,10-15H2,1-5H3/t19-,23+/m0/s1
InChIKeyNSQYJMLMLUBXER-WMZHIEFXSA-N
XLogP6.53
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,9S)-4-tert-butyl-7,7-dimethyl-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)-4-tert-butyl-7,7-dimethyl-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)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol (CID 53467750) is (3R,9S)-4-tert-butyl-7,7-dimethyl-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)-4-tert-butyl-7,7-dimethyl-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)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol is CC1(C)Cc2nc(C(C)(C)C)c3c(c2[C@@H](O)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,9S)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
The InChIKey is NSQYJMLMLUBXER-WMZHIEFXSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-25(2,3)24-21-22(20-18(32-24)14-26(4,5)15-19(20)33)27(10-12-34-13-11-27)35-23(21)16-6-8-17(9-7-16)28(29,30)31/h6-9,19,23,33H,10-15H2,1-5H3/t19-,23+/m0/s1.
What are the key properties of (3R,9S)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol?
(3R,9S)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol has a molecular weight of 489.58 g/mol, XLogP of 6.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-4-tert-butyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol is sourced from PubChem (CID 53467750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).