tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane

C32H46F5NO3SSi — CID 123141961

IUPACtert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
SMILESCC(C)c1nc2c(c3c1C(c1ccc(S(F)(F)(F)(F)F)cc1)OC31CCOCC1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C32H46F5NO3SSi/c1-20(2)28-26-27(25-23(38-28)18-31(6,7)19-24(25)41-43(8,9)30(3,4)5)32(14-16-39-17-15-32)40-29(26)21-10-12-22(13-11-21)42(33,34,35,36)37/h10-13,20,24,29H,14-19H2,1-9H3
InChIKeyCFGVSBKVGWLBIS-UHFFFAOYSA-N
MW647.87 g/mol
LogP11.02
Rot. Bonds5

About tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane

tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane (PubChem CID 123141961) has the molecular formula C32H46F5NO3SSi and a molecular weight of 647.87 g/mol. Its IUPAC name is tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
PubChem CID123141961
Molecular FormulaC32H46F5NO3SSi
Molecular Weight647.87 g/mol
Exact Mass647.29
IUPAC Nametert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
SMILESCC(C)c1nc2c(c3c1C(c1ccc(S(F)(F)(F)(F)F)cc1)OC31CCOCC1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C32H46F5NO3SSi/c1-20(2)28-26-27(25-23(38-28)18-31(6,7)19-24(25)41-43(8,9)30(3,4)5)32(14-16-39-17-15-32)40-29(26)21-10-12-22(13-11-21)42(33,34,35,36)37/h10-13,20,24,29H,14-19H2,1-9H3
InChIKeyCFGVSBKVGWLBIS-UHFFFAOYSA-N
XLogP11.02
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.87
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane (CID 123141961) is tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane is CC(C)c1nc2c(c3c1C(c1ccc(S(F)(F)(F)(F)F)cc1)OC31CCOCC1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
The InChIKey is CFGVSBKVGWLBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F5NO3SSi/c1-20(2)28-26-27(25-23(38-28)18-31(6,7)19-24(25)41-43(8,9)30(3,4)5)32(14-16-39-17-15-32)40-29(26)21-10-12-22(13-11-21)42(33,34,35,36)37/h10-13,20,24,29H,14-19H2,1-9H3.
What are the key properties of tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane has a molecular weight of 647.87 g/mol, XLogP of 11.02, 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-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane is sourced from PubChem (CID 123141961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).