tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane

C35H51F4NO3SSi — CID 123313870

IUPACtert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
SMILESCC1(C)Cc2nc(C3CCOCC3)c3c(c2C(O[Si](C)(C)C(C)(C)C)C1)C1(CCCC1)OC3c1ccc(S(C)(F)(F)(F)F)cc1
InChIInChI=1S/C35H51F4NO3SSi/c1-33(2,3)45(7,8)43-27-22-34(4,5)21-26-28(27)30-29(31(40-26)23-15-19-41-20-16-23)32(42-35(30)17-9-10-18-35)24-11-13-25(14-12-24)44(6,36,37,38)39/h11-14,23,27,32H,9-10,15-22H2,1-8H3
InChIKeyFLYCOQLPKYHIHL-UHFFFAOYSA-N
MW669.94 g/mol
LogP11.30
Rot. Bonds5

About tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane

tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane (PubChem CID 123313870) has the molecular formula C35H51F4NO3SSi and a molecular weight of 669.94 g/mol. Its IUPAC name is tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
PubChem CID123313870
Molecular FormulaC35H51F4NO3SSi
Molecular Weight669.94 g/mol
Exact Mass669.33
IUPAC Nametert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
SMILESCC1(C)Cc2nc(C3CCOCC3)c3c(c2C(O[Si](C)(C)C(C)(C)C)C1)C1(CCCC1)OC3c1ccc(S(C)(F)(F)(F)F)cc1
InChIInChI=1S/C35H51F4NO3SSi/c1-33(2,3)45(7,8)43-27-22-34(4,5)21-26-28(27)30-29(31(40-26)23-15-19-41-20-16-23)32(42-35(30)17-9-10-18-35)24-11-13-25(14-12-24)44(6,36,37,38)39/h11-14,23,27,32H,9-10,15-22H2,1-8H3
InChIKeyFLYCOQLPKYHIHL-UHFFFAOYSA-N
XLogP11.30
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.94
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane with MolForge

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Related Compounds

Tert-butyl-[[2-cyclopentyl-4-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-5,6,7,8-tetrahydroquinolin-5-yl]oxy]-dimethylsilane
CID 21334060
(3R,6R,9S)-7,7-dimethyl-3-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6,9-diol
CID 53467324
(3R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(pentafluoro-lambda6-sulfanyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53467325
(3R,9S)-7,7-dimethyl-3-[4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 53467541
CID 53467542
CID 53467542
CID 53467543
CID 53467543
(3R,6R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(pentafluoro-lambda6-sulfanyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-6,9-diol
CID 53467970
(3R,6R,9S)-7,7-dimethyl-4-(oxan-4-yl)-3-[4-(pentafluoro-lambda6-sulfanyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-6,9-diol
CID 53469393
tert-butyl-[[(8S)-9-cyclopentyl-3-(iodomethyl)-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-1,5,7,8-tetrahydrofuro[3,4-b]quinolin-8-yl]oxy]-dimethylsilane
CID 58119705
tert-butyl-[[(8S)-9-cyclopentyl-3,6,6-trimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-yl]oxy]-dimethylsilane
CID 58119708
tert-butyl-[[(8S)-9-cyclopentyl-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydro-1H-furo[3,4-b]quinolin-8-yl]oxy]-dimethylsilane
CID 58119711
tert-butyl-[(8S)-9-cyclopentyl-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]spiro[1,5,7,8-tetrahydrofuro[3,4-b]quinoline-3,1'-cyclohexane]-8-yl]oxy-dimethylsilane
CID 58119722

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane (CID 123313870) is tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane is CC1(C)Cc2nc(C3CCOCC3)c3c(c2C(O[Si](C)(C)C(C)(C)C)C1)C1(CCCC1)OC3c1ccc(S(C)(F)(F)(F)F)cc1.
What is the InChIKey of tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The InChIKey is FLYCOQLPKYHIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51F4NO3SSi/c1-33(2,3)45(7,8)43-27-22-34(4,5)21-26-28(27)30-29(31(40-26)23-15-19-41-20-16-23)32(42-35(30)17-9-10-18-35)24-11-13-25(14-12-24)44(6,36,37,38)39/h11-14,23,27,32H,9-10,15-22H2,1-8H3.
What are the key properties of tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane has a molecular weight of 669.94 g/mol, XLogP of 11.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane is sourced from PubChem (CID 123313870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).