6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol

C21H30F6O2Si — CID 54209651

IUPAC6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
SMILESCC(CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(O[Si](C)(C)C)CCCC12C
InChIInChI=1S/C21H30F6O2Si/c1-14(8-6-13-19(28,20(22,23)24)21(25,26)27)15-10-11-16-17(29-30(3,4)5)9-7-12-18(15,16)2/h10,14,16-17,28H,7-9,11-12H2,1-5H3
InChIKeyPVARIMFOGYYGCP-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.23
Rot. Bonds4

About 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol

6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol (PubChem CID 54209651) has the molecular formula C21H30F6O2Si and a molecular weight of 456.54 g/mol. Its IUPAC name is 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol.

Molecular Properties

Compound Name6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
PubChem CID54209651
Molecular FormulaC21H30F6O2Si
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
SMILESCC(CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(O[Si](C)(C)C)CCCC12C
InChIInChI=1S/C21H30F6O2Si/c1-14(8-6-13-19(28,20(22,23)24)21(25,26)27)15-10-11-16-17(29-30(3,4)5)9-7-12-18(15,16)2/h10,14,16-17,28H,7-9,11-12H2,1-5H3
InChIKeyPVARIMFOGYYGCP-UHFFFAOYSA-N
XLogP6.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The IUPAC name of 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol (CID 54209651) is 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol.
What is the SMILES notation for 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The canonical SMILES for 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol is CC(CC#CC(O)(C(F)(F)F)C(F)(F)F)C1=CCC2C(O[Si](C)(C)C)CCCC12C.
What is the InChIKey of 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
The InChIKey is PVARIMFOGYYGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F6O2Si/c1-14(8-6-13-19(28,20(22,23)24)21(25,26)27)15-10-11-16-17(29-30(3,4)5)9-7-12-18(15,16)2/h10,14,16-17,28H,7-9,11-12H2,1-5H3.
What are the key properties of 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol?
6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol has a molecular weight of 456.54 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol is sourced from PubChem (CID 54209651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).