(3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol

C25H30F3NO2 — CID 53467748

IUPAC(3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC3(C)C)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C25H30F3NO2/c1-13(2)21-19-20(18-16(29-21)11-23(3,4)12-17(18)30)24(5,6)31-22(19)14-7-9-15(10-8-14)25(26,27)28/h7-10,13,17,22,30H,11-12H2,1-6H3/t17-,22+/m0/s1
InChIKeyYDSOWCFXOXJMGU-HTAPYJJXSA-N
MW433.51 g/mol
LogP6.58
Rot. Bonds2

About (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol

(3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol (PubChem CID 53467748) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol.

Molecular Properties

Compound Name(3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol
PubChem CID53467748
Molecular FormulaC25H30F3NO2
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name(3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC3(C)C)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C25H30F3NO2/c1-13(2)21-19-20(18-16(29-21)11-23(3,4)12-17(18)30)24(5,6)31-22(19)14-7-9-15(10-8-14)25(26,27)28/h7-10,13,17,22,30H,11-12H2,1-6H3/t17-,22+/m0/s1
InChIKeyYDSOWCFXOXJMGU-HTAPYJJXSA-N
XLogP6.58
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol?
The IUPAC name of (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol (CID 53467748) is (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol.
What is the SMILES notation for (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol?
The canonical SMILES for (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC3(C)C)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol?
The InChIKey is YDSOWCFXOXJMGU-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-13(2)21-19-20(18-16(29-21)11-23(3,4)12-17(18)30)24(5,6)31-22(19)14-7-9-15(10-8-14)25(26,27)28/h7-10,13,17,22,30H,11-12H2,1-6H3/t17-,22+/m0/s1.
What are the key properties of (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol?
(3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol has a molecular weight of 433.51 g/mol, XLogP of 6.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-1,1,7,7-tetramethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]-3,6,8,9-tetrahydrofuro[3,4-c]quinolin-9-ol is sourced from PubChem (CID 53467748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).