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

C26H30F3NO4 — CID 163466825

IUPAC(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol
SMILESCOC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C26H30F3NO4/c1-14(32-4)22-20-21(19-17(30-22)11-24(2,3)12-18(19)31)25(9-10-33-13-25)34-23(20)15-5-7-16(8-6-15)26(27,28)29/h5-8,14,18,23,31H,9-13H2,1-4H3/t14?,18-,23+,25?/m0/s1
InChIKeyBTIBJGKMKPODAQ-CFJKPKJISA-N
MW477.52 g/mol
LogP5.55
Rot. Bonds3

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

(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol (PubChem CID 163466825) has the molecular formula C26H30F3NO4 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol.

Molecular Properties

Compound Name(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol
PubChem CID163466825
Molecular FormulaC26H30F3NO4
Molecular Weight477.52 g/mol
Exact Mass477.21
IUPAC Name(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol
SMILESCOC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOC1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C26H30F3NO4/c1-14(32-4)22-20-21(19-17(30-22)11-24(2,3)12-18(19)31)25(9-10-33-13-25)34-23(20)15-5-7-16(8-6-15)26(27,28)29/h5-8,14,18,23,31H,9-13H2,1-4H3/t14?,18-,23+,25?/m0/s1
InChIKeyBTIBJGKMKPODAQ-CFJKPKJISA-N
XLogP5.55
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxane]-9-ol
CID 71513647
7,7-dimethyl-4-(methylsulfanyloxymethyl)-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 162589458
1-[4-(1-methoxyethyl)-6-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]ethanol
CID 123874613
(3S,9S)-3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53466663
(12R)-19-methoxy-5,5,19-trimethyl-16-(trifluoromethyl)spiro[11-oxa-2-azapentacyclo[10.7.1.03,8.09,20.013,18]icosa-1,3(8),9(20),13(18),14,16-hexaene-10,4'-oxane]-7-ol
CID 162590696
[(5S)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-4-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58119764
[(5S)-4-(4-fluorophenyl)-5-hydroxy-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58119704
(5S)-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-(1-methoxyethyl)-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 70970192
5-[(1R,9S)-7,7-dimethyl-9-nitroso-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-3-yl]-2-(trifluoromethyl)benzonitrile
CID 163506210
(3R,9S)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53469392
tert-butyl-[(3R,9S)-4-methoxycarbonyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-methylsulfanium
CID 163836651
2'-iodo-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 162589488

Frequently Asked Questions

What is the IUPAC name of (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol?
The IUPAC name of (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol (CID 163466825) is (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol.
What is the SMILES notation for (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol?
The canonical SMILES for (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol is COC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCOC1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol?
The InChIKey is BTIBJGKMKPODAQ-CFJKPKJISA-N. The full InChI is InChI=1S/C26H30F3NO4/c1-14(32-4)22-20-21(19-17(30-22)11-24(2,3)12-18(19)31)25(9-10-33-13-25)34-23(20)15-5-7-16(8-6-15)26(27,28)29/h5-8,14,18,23,31H,9-13H2,1-4H3/t14?,18-,23+,25?/m0/s1.
What are the key properties of (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol?
(3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol has a molecular weight of 477.52 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S)-4-(1-methoxyethyl)-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,3'-oxolane]-9-ol is sourced from PubChem (CID 163466825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).