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

C33H45F4NO3Si — CID 66761396

IUPACtert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1F)OC31CCOCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H45F4NO3Si/c1-19(2)28-26-27(25-23(38-28)17-31(6,7)18-24(25)41-42(8,9)30(3,4)5)32(12-14-39-15-13-32)40-29(26)21-11-10-20(16-22(21)34)33(35,36)37/h10-11,16,19,24,29H,12-15,17-18H2,1-9H3/t24-,29+/m0/s1
InChIKeySATJMJQFILEPOU-PWUYWRBVSA-N
MW607.81 g/mol
LogP9.52
Rot. Bonds4

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

tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane (PubChem CID 66761396) has the molecular formula C33H45F4NO3Si and a molecular weight of 607.81 g/mol. Its IUPAC name is tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-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-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
PubChem CID66761396
Molecular FormulaC33H45F4NO3Si
Molecular Weight607.81 g/mol
Exact Mass607.31
IUPAC Nametert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1F)OC31CCOCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H45F4NO3Si/c1-19(2)28-26-27(25-23(38-28)17-31(6,7)18-24(25)41-42(8,9)30(3,4)5)32(12-14-39-15-13-32)40-29(26)21-11-10-20(16-22(21)34)33(35,36)37/h10-11,16,19,24,29H,12-15,17-18H2,1-9H3/t24-,29+/m0/s1
InChIKeySATJMJQFILEPOU-PWUYWRBVSA-N
XLogP9.52
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.81
LogP ≤ 59.52
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-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-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-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane (CID 66761396) is tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-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-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-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-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1F)OC31CCOCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
The InChIKey is SATJMJQFILEPOU-PWUYWRBVSA-N. The full InChI is InChI=1S/C33H45F4NO3Si/c1-19(2)28-26-27(25-23(38-28)17-31(6,7)18-24(25)41-42(8,9)30(3,4)5)32(12-14-39-15-13-32)40-29(26)21-11-10-20(16-22(21)34)33(35,36)37/h10-11,16,19,24,29H,12-15,17-18H2,1-9H3/t24-,29+/m0/s1.
What are the key properties of tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane?
tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-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 607.81 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-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 66761396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).