5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile

C37H49F3N2O3Si — CID 66761415

IUPAC5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)Cc2nc(C3CCCCC3)c3c(c2[C@@H](O[Si](C)(C)C(C)(C)C)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C37H49F3N2O3Si/c1-34(2,3)46(6,7)45-28-21-35(4,5)20-27-29(28)31-30(32(42-27)23-11-9-8-10-12-23)33(44-36(31)15-17-43-18-16-36)24-13-14-26(37(38,39)40)25(19-24)22-41/h13-14,19,23,28,33H,8-12,15-18,20-21H2,1-7H3/t28-,33+/m0/s1
InChIKeyUXNAYGYZYVIZMZ-QPQHGXMVSA-N
MW654.89 g/mol
LogP10.18
Rot. Bonds4

About 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile

5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 66761415) has the molecular formula C37H49F3N2O3Si and a molecular weight of 654.89 g/mol. Its IUPAC name is 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID66761415
Molecular FormulaC37H49F3N2O3Si
Molecular Weight654.89 g/mol
Exact Mass654.35
IUPAC Name5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)Cc2nc(C3CCCCC3)c3c(c2[C@@H](O[Si](C)(C)C(C)(C)C)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C37H49F3N2O3Si/c1-34(2,3)46(6,7)45-28-21-35(4,5)20-27-29(28)31-30(32(42-27)23-11-9-8-10-12-23)33(44-36(31)15-17-43-18-16-36)24-13-14-26(37(38,39)40)25(19-24)22-41/h13-14,19,23,28,33H,8-12,15-18,20-21H2,1-7H3/t28-,33+/m0/s1
InChIKeyUXNAYGYZYVIZMZ-QPQHGXMVSA-N
XLogP10.18
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile (CID 66761415) is 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)Cc2nc(C3CCCCC3)c3c(c2[C@@H](O[Si](C)(C)C(C)(C)C)C1)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UXNAYGYZYVIZMZ-QPQHGXMVSA-N. The full InChI is InChI=1S/C37H49F3N2O3Si/c1-34(2,3)46(6,7)45-28-21-35(4,5)20-27-29(28)31-30(32(42-27)23-11-9-8-10-12-23)33(44-36(31)15-17-43-18-16-36)24-13-14-26(37(38,39)40)25(19-24)22-41/h13-14,19,23,28,33H,8-12,15-18,20-21H2,1-7H3/t28-,33+/m0/s1.
What are the key properties of 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile?
5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 654.89 g/mol, XLogP of 10.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-cyclohexyl-7,7-dimethylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66761415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).