[(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate

C24H39F3O5SSi — CID 122378289

IUPAC[(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3CC=C(OS(=O)(=O)C(F)(F)F)[C@@]32C)[C@]1(C)C=O
InChIInChI=1S/C24H39F3O5SSi/c1-7-34(8-2,9-3)32-19-14-15-22(5)18(21(19,4)16-28)12-10-17-11-13-20(23(17,22)6)31-33(29,30)24(25,26)27/h13,16-19H,7-12,14-15H2,1-6H3/t17-,18-,19-,21-,22-,23+/m0/s1
InChIKeyCFVDLIFHFPNPAC-XPDLTSPISA-N
MW524.72 g/mol
LogP6.57
Rot. Bonds8

About [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate

[(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 122378289) has the molecular formula C24H39F3O5SSi and a molecular weight of 524.72 g/mol. Its IUPAC name is [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID122378289
Molecular FormulaC24H39F3O5SSi
Molecular Weight524.72 g/mol
Exact Mass524.22
IUPAC Name[(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3CC=C(OS(=O)(=O)C(F)(F)F)[C@@]32C)[C@]1(C)C=O
InChIInChI=1S/C24H39F3O5SSi/c1-7-34(8-2,9-3)32-19-14-15-22(5)18(21(19,4)16-28)12-10-17-11-13-20(23(17,22)6)31-33(29,30)24(25,26)27/h13,16-19H,7-12,14-15H2,1-6H3/t17-,18-,19-,21-,22-,23+/m0/s1
InChIKeyCFVDLIFHFPNPAC-XPDLTSPISA-N
XLogP6.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate (CID 122378289) is [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate is CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3CC=C(OS(=O)(=O)C(F)(F)F)[C@@]32C)[C@]1(C)C=O.
What is the InChIKey of [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is CFVDLIFHFPNPAC-XPDLTSPISA-N. The full InChI is InChI=1S/C24H39F3O5SSi/c1-7-34(8-2,9-3)32-19-14-15-22(5)18(21(19,4)16-28)12-10-17-11-13-20(23(17,22)6)31-33(29,30)24(25,26)27/h13,16-19H,7-12,14-15H2,1-6H3/t17-,18-,19-,21-,22-,23+/m0/s1.
What are the key properties of [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate?
[(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 524.72 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,6S,7S,9aS,9bS)-6-formyl-6,9a,9b-trimethyl-7-triethylsilyloxy-3,3a,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 122378289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).