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

C33H46F3NO2Si — CID 66761536

IUPACtert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H46F3NO2Si/c1-20(2)28-26-27(25-23(37-28)18-31(6,7)19-24(25)39-40(8,9)30(3,4)5)32(16-10-11-17-32)38-29(26)21-12-14-22(15-13-21)33(34,35)36/h12-15,20,24,29H,10-11,16-19H2,1-9H3/t24-,29+/m0/s1
InChIKeyGYMKVYQTNASWTM-PWUYWRBVSA-N
MW573.82 g/mol
LogP10.15
Rot. Bonds4

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

tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane (PubChem CID 66761536) has the molecular formula C33H46F3NO2Si and a molecular weight of 573.82 g/mol. Its IUPAC name is tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
PubChem CID66761536
Molecular FormulaC33H46F3NO2Si
Molecular Weight573.82 g/mol
Exact Mass573.32
IUPAC Nametert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane
SMILESCC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H46F3NO2Si/c1-20(2)28-26-27(25-23(37-28)18-31(6,7)19-24(25)39-40(8,9)30(3,4)5)32(16-10-11-17-32)38-29(26)21-12-14-22(15-13-21)33(34,35)36/h12-15,20,24,29H,10-11,16-19H2,1-9H3/t24-,29+/m0/s1
InChIKeyGYMKVYQTNASWTM-PWUYWRBVSA-N
XLogP10.15
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane (CID 66761536) is tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)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-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane is CC(C)c1nc2c(c3c1[C@@H](c1ccc(C(F)(F)F)cc1)OC31CCCC1)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
The InChIKey is GYMKVYQTNASWTM-PWUYWRBVSA-N. The full InChI is InChI=1S/C33H46F3NO2Si/c1-20(2)28-26-27(25-23(37-28)18-31(6,7)19-24(25)39-40(8,9)30(3,4)5)32(16-10-11-17-32)38-29(26)21-12-14-22(15-13-21)33(34,35)36/h12-15,20,24,29H,10-11,16-19H2,1-9H3/t24-,29+/m0/s1.
What are the key properties of tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane?
tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane has a molecular weight of 573.82 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,9S)-7,7-dimethyl-4-propan-2-yl-3-[4-(trifluoromethyl)phenyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,1'-cyclopentane]-9-yl]oxy-dimethylsilane is sourced from PubChem (CID 66761536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).