ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate

C24H44F2O3Si — CID 153284673

IUPACethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate
SMILESCCOC(=O)C(F)(F)CCC(C)C1CCC2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C24H44F2O3Si/c1-7-28-22(27)24(25,26)17-15-18(5)19-13-14-20-21(12-11-16-23(19,20)6)29-30(8-2,9-3)10-4/h18-21H,7-17H2,1-6H3/t18?,19?,20?,21-,23+/m0/s1
InChIKeyLNPVCMGUFLWARW-KITTYXGWSA-N
MW446.70 g/mol
LogP7.21
Rot. Bonds11

About ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate

ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate (PubChem CID 153284673) has the molecular formula C24H44F2O3Si and a molecular weight of 446.70 g/mol. Its IUPAC name is ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate.

Molecular Properties

Compound Nameethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate
PubChem CID153284673
Molecular FormulaC24H44F2O3Si
Molecular Weight446.70 g/mol
Exact Mass446.30
IUPAC Nameethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate
SMILESCCOC(=O)C(F)(F)CCC(C)C1CCC2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C24H44F2O3Si/c1-7-28-22(27)24(25,26)17-15-18(5)19-13-14-20-21(12-11-16-23(19,20)6)29-30(8-2,9-3)10-4/h18-21H,7-17H2,1-6H3/t18?,19?,20?,21-,23+/m0/s1
InChIKeyLNPVCMGUFLWARW-KITTYXGWSA-N
XLogP7.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate?
The IUPAC name of ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate (CID 153284673) is ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate.
What is the SMILES notation for ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate?
The canonical SMILES for ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate is CCOC(=O)C(F)(F)CCC(C)C1CCC2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C.
What is the InChIKey of ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate?
The InChIKey is LNPVCMGUFLWARW-KITTYXGWSA-N. The full InChI is InChI=1S/C24H44F2O3Si/c1-7-28-22(27)24(25,26)17-15-18(5)19-13-14-20-21(12-11-16-23(19,20)6)29-30(8-2,9-3)10-4/h18-21H,7-17H2,1-6H3/t18?,19?,20?,21-,23+/m0/s1.
What are the key properties of ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate?
ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate has a molecular weight of 446.70 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluorohexanoate is sourced from PubChem (CID 153284673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).