5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid

C22H41FO3Si — CID 174105637

IUPAC5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid
SMILESCC(CCC(F)C(=O)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H41FO3Si/c1-15(10-13-18(23)20(24)25)16-11-12-17-19(9-8-14-22(16,17)5)26-27(6,7)21(2,3)4/h15-19H,8-14H2,1-7H3,(H,24,25)/t15?,16-,17+,18?,19+,22-/m1/s1
InChIKeyFXOWRVCITJOQKO-DESZPRAMSA-N
MW400.65 g/mol
LogP6.43
Rot. Bonds7

About 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid

5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid (PubChem CID 174105637) has the molecular formula C22H41FO3Si and a molecular weight of 400.65 g/mol. Its IUPAC name is 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid.

Molecular Properties

Compound Name5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid
PubChem CID174105637
Molecular FormulaC22H41FO3Si
Molecular Weight400.65 g/mol
Exact Mass400.28
IUPAC Name5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid
SMILESCC(CCC(F)C(=O)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H41FO3Si/c1-15(10-13-18(23)20(24)25)16-11-12-17-19(9-8-14-22(16,17)5)26-27(6,7)21(2,3)4/h15-19H,8-14H2,1-7H3,(H,24,25)/t15?,16-,17+,18?,19+,22-/m1/s1
InChIKeyFXOWRVCITJOQKO-DESZPRAMSA-N
XLogP6.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid?
The IUPAC name of 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid (CID 174105637) is 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid.
What is the SMILES notation for 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid?
The canonical SMILES for 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid is CC(CCC(F)C(=O)O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid?
The InChIKey is FXOWRVCITJOQKO-DESZPRAMSA-N. The full InChI is InChI=1S/C22H41FO3Si/c1-15(10-13-18(23)20(24)25)16-11-12-17-19(9-8-14-22(16,17)5)26-27(6,7)21(2,3)4/h15-19H,8-14H2,1-7H3,(H,24,25)/t15?,16-,17+,18?,19+,22-/m1/s1.
What are the key properties of 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid?
5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid has a molecular weight of 400.65 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-fluorohexanoic acid is sourced from PubChem (CID 174105637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).