6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol

C24H42F2O2Si — CID 174105743

IUPAC6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol
SMILESCC(CC#CC(O)(CF)CF)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H42F2O2Si/c1-18(10-8-15-24(27,16-25)17-26)19-12-13-20-21(11-9-14-23(19,20)5)28-29(6,7)22(2,3)4/h18-21,27H,9-14,16-17H2,1-7H3/t18?,19-,20+,21+,23-/m1/s1
InChIKeyZUKIUVNPIZSZOV-CYVPJEJKSA-N
MW428.68 g/mol
LogP6.29
Rot. Bonds6

About 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol

6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol (PubChem CID 174105743) has the molecular formula C24H42F2O2Si and a molecular weight of 428.68 g/mol. Its IUPAC name is 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol.

Molecular Properties

Compound Name6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol
PubChem CID174105743
Molecular FormulaC24H42F2O2Si
Molecular Weight428.68 g/mol
Exact Mass428.29
IUPAC Name6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol
SMILESCC(CC#CC(O)(CF)CF)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H42F2O2Si/c1-18(10-8-15-24(27,16-25)17-26)19-12-13-20-21(11-9-14-23(19,20)5)28-29(6,7)22(2,3)4/h18-21,27H,9-14,16-17H2,1-7H3/t18?,19-,20+,21+,23-/m1/s1
InChIKeyZUKIUVNPIZSZOV-CYVPJEJKSA-N
XLogP6.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol?
The IUPAC name of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol (CID 174105743) is 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol.
What is the SMILES notation for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol?
The canonical SMILES for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol is CC(CC#CC(O)(CF)CF)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol?
The InChIKey is ZUKIUVNPIZSZOV-CYVPJEJKSA-N. The full InChI is InChI=1S/C24H42F2O2Si/c1-18(10-8-15-24(27,16-25)17-26)19-12-13-20-21(11-9-14-23(19,20)5)28-29(6,7)22(2,3)4/h18-21,27H,9-14,16-17H2,1-7H3/t18?,19-,20+,21+,23-/m1/s1.
What are the key properties of 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol?
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol has a molecular weight of 428.68 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-fluoro-2-(fluoromethyl)hept-3-yn-2-ol is sourced from PubChem (CID 174105743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).