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

C24H44F2O4Si — CID 153284672

IUPACethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoro-3-hydroxyhexanoate
SMILESCCOC(=O)C(F)(F)C(O)CC(C)C1CCC2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C24H44F2O4Si/c1-7-29-22(28)24(25,26)21(27)16-17(5)18-13-14-19-20(12-11-15-23(18,19)6)30-31(8-2,9-3)10-4/h17-21,27H,7-16H2,1-6H3/t17?,18?,19?,20-,21?,23+/m0/s1
InChIKeyNAEKPURTPJFZEO-VYWXOHOGSA-N
MW462.69 g/mol
LogP6.18
Rot. Bonds11

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

ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoro-3-hydroxyhexanoate (PubChem CID 153284672) has the molecular formula C24H44F2O4Si and a molecular weight of 462.69 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-difluoro-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoro-3-hydroxyhexanoate
PubChem CID153284672
Molecular FormulaC24H44F2O4Si
Molecular Weight462.69 g/mol
Exact Mass462.30
IUPAC Nameethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoro-3-hydroxyhexanoate
SMILESCCOC(=O)C(F)(F)C(O)CC(C)C1CCC2[C@@H](O[Si](CC)(CC)CC)CCC[C@]12C
InChIInChI=1S/C24H44F2O4Si/c1-7-29-22(28)24(25,26)21(27)16-17(5)18-13-14-19-20(12-11-15-23(18,19)6)30-31(8-2,9-3)10-4/h17-21,27H,7-16H2,1-6H3/t17?,18?,19?,20-,21?,23+/m0/s1
InChIKeyNAEKPURTPJFZEO-VYWXOHOGSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.69
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-difluoro-3-hydroxyhexanoate 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-difluoro-3-hydroxyhexanoate?
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-difluoro-3-hydroxyhexanoate (CID 153284672) is ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoro-3-hydroxyhexanoate.
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-difluoro-3-hydroxyhexanoate?
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-difluoro-3-hydroxyhexanoate is CCOC(=O)C(F)(F)C(O)CC(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-difluoro-3-hydroxyhexanoate?
The InChIKey is NAEKPURTPJFZEO-VYWXOHOGSA-N. The full InChI is InChI=1S/C24H44F2O4Si/c1-7-29-22(28)24(25,26)21(27)16-17(5)18-13-14-19-20(12-11-15-23(18,19)6)30-31(8-2,9-3)10-4/h17-21,27H,7-16H2,1-6H3/t17?,18?,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-difluoro-3-hydroxyhexanoate?
ethyl 5-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2,2-difluoro-3-hydroxyhexanoate has a molecular weight of 462.69 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 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-difluoro-3-hydroxyhexanoate is sourced from PubChem (CID 153284672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).