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

C33H44F4INO3Si — CID 66761537

IUPACtert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3'-iodo-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)OC31CCOCC1I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H44F4INO3Si/c1-18(2)28-26-27(25-22(39-28)15-31(6,7)16-23(25)42-43(8,9)30(3,4)5)32(12-13-40-17-24(32)38)41-29(26)20-11-10-19(14-21(20)34)33(35,36)37/h10-11,14,18,23-24,29H,12-13,15-17H2,1-9H3/t23-,24?,29+,32?/m0/s1
InChIKeyFMSRMDUOLFUOTB-HIMPFQPYSA-N
MW733.70 g/mol
LogP9.94
Rot. Bonds4

About tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3'-iodo-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]-3'-iodo-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 66761537) has the molecular formula C33H44F4INO3Si and a molecular weight of 733.70 g/mol. Its IUPAC name is tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3'-iodo-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]-3'-iodo-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
PubChem CID66761537
Molecular FormulaC33H44F4INO3Si
Molecular Weight733.70 g/mol
Exact Mass733.21
IUPAC Nametert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3'-iodo-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)OC31CCOCC1I)[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C33H44F4INO3Si/c1-18(2)28-26-27(25-22(39-28)15-31(6,7)16-23(25)42-43(8,9)30(3,4)5)32(12-13-40-17-24(32)38)41-29(26)20-11-10-19(14-21(20)34)33(35,36)37/h10-11,14,18,23-24,29H,12-13,15-17H2,1-9H3/t23-,24?,29+,32?/m0/s1
InChIKeyFMSRMDUOLFUOTB-HIMPFQPYSA-N
XLogP9.94
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.70
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]-3'-iodo-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]-3'-iodo-7,7-dimethyl-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane (CID 66761537) is tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3'-iodo-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]-3'-iodo-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]-3'-iodo-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)OC31CCOCC1I)[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]-3'-iodo-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 FMSRMDUOLFUOTB-HIMPFQPYSA-N. The full InChI is InChI=1S/C33H44F4INO3Si/c1-18(2)28-26-27(25-22(39-28)15-31(6,7)16-23(25)42-43(8,9)30(3,4)5)32(12-13-40-17-24(32)38)41-29(26)20-11-10-19(14-21(20)34)33(35,36)37/h10-11,14,18,23-24,29H,12-13,15-17H2,1-9H3/t23-,24?,29+,32?/m0/s1.
What are the key properties of tert-butyl-[(3S,9S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3'-iodo-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]-3'-iodo-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 733.70 g/mol, XLogP of 9.94, 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]-3'-iodo-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 66761537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).