tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane

C40H61NO4Si — CID 123681622

IUPACtert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
SMILESCCC1COCCC12OC(c1ccc(C(C)(C)C)cc1)c1c(C3CCOCC3)nc3c(c12)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3
InChIInChI=1S/C40H61NO4Si/c1-12-28-25-43-22-19-40(28)34-32-30(23-39(8,9)24-31(32)45-46(10,11)38(5,6)7)41-35(26-17-20-42-21-18-26)33(34)36(44-40)27-13-15-29(16-14-27)37(2,3)4/h13-16,26,28,31,36H,12,17-25H2,1-11H3
InChIKeyJINWAFDVYLPUGU-UHFFFAOYSA-N
MW648.02 g/mol
LogP10.07
Rot. Bonds5

About tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane

tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane (PubChem CID 123681622) has the molecular formula C40H61NO4Si and a molecular weight of 648.02 g/mol. Its IUPAC name is tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
PubChem CID123681622
Molecular FormulaC40H61NO4Si
Molecular Weight648.02 g/mol
Exact Mass647.44
IUPAC Nametert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
SMILESCCC1COCCC12OC(c1ccc(C(C)(C)C)cc1)c1c(C3CCOCC3)nc3c(c12)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3
InChIInChI=1S/C40H61NO4Si/c1-12-28-25-43-22-19-40(28)34-32-30(23-39(8,9)24-31(32)45-46(10,11)38(5,6)7)41-35(26-17-20-42-21-18-26)33(34)36(44-40)27-13-15-29(16-14-27)37(2,3)4/h13-16,26,28,31,36H,12,17-25H2,1-11H3
InChIKeyJINWAFDVYLPUGU-UHFFFAOYSA-N
XLogP10.07
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.02
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane 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-1,4'-oxane]-9-ol
CID 53468799
CID 53467539
CID 53467539
CID 53467748
CID 53467748
CID 53467749
CID 53467749
(3R,9S)-4-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467960
(3R,9S)-3-(4-fluorophenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467962
(3R,9S)-3-(4-tert-butylphenyl)-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-ol
CID 53467965
CID 53468189
CID 53468189
2-[4-[(3R,9S)-9-hydroxy-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-3-yl]phenyl]-2-methylpropanenitrile
CID 53468405
CID 53469197
CID 53469197
CID 53469394
CID 53469394
(3S,9R)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-ol
CID 118724180

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane (CID 123681622) is tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane is CCC1COCCC12OC(c1ccc(C(C)(C)C)cc1)c1c(C3CCOCC3)nc3c(c12)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C3.
What is the InChIKey of tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
The InChIKey is JINWAFDVYLPUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61NO4Si/c1-12-28-25-43-22-19-40(28)34-32-30(23-39(8,9)24-31(32)45-46(10,11)38(5,6)7)41-35(26-17-20-42-21-18-26)33(34)36(44-40)27-13-15-29(16-14-27)37(2,3)4/h13-16,26,28,31,36H,12,17-25H2,1-11H3.
What are the key properties of tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane has a molecular weight of 648.02 g/mol, XLogP of 10.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(4-tert-butylphenyl)-3'-ethyl-7,7-dimethyl-4-(oxan-4-yl)spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane is sourced from PubChem (CID 123681622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).