[(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane

C24H47FOSi — CID 175886274

IUPAC[(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)[C@@H](F)CC[C@@H](C)[C@H]1CC[C@H]2CCCC[C@]21C
InChIInChI=1S/C24H47FOSi/c1-8-27(9-2,10-3)26-23(5,6)22(25)17-14-19(4)21-16-15-20-13-11-12-18-24(20,21)7/h19-22H,8-18H2,1-7H3/t19-,20-,21-,22+,24-/m1/s1
InChIKeyHBXNQZMNGYKCOO-SWAMLEPWSA-N
MW398.72 g/mol
LogP8.15
Rot. Bonds10

About [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane

[(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane (PubChem CID 175886274) has the molecular formula C24H47FOSi and a molecular weight of 398.72 g/mol. Its IUPAC name is [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane
PubChem CID175886274
Molecular FormulaC24H47FOSi
Molecular Weight398.72 g/mol
Exact Mass398.34
IUPAC Name[(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)OC(C)(C)[C@@H](F)CC[C@@H](C)[C@H]1CC[C@H]2CCCC[C@]21C
InChIInChI=1S/C24H47FOSi/c1-8-27(9-2,10-3)26-23(5,6)22(25)17-14-19(4)21-16-15-20-13-11-12-18-24(20,21)7/h19-22H,8-18H2,1-7H3/t19-,20-,21-,22+,24-/m1/s1
InChIKeyHBXNQZMNGYKCOO-SWAMLEPWSA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane?
The IUPAC name of [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane (CID 175886274) is [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane.
What is the SMILES notation for [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane?
The canonical SMILES for [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane is CC[Si](CC)(CC)OC(C)(C)[C@@H](F)CC[C@@H](C)[C@H]1CC[C@H]2CCCC[C@]21C.
What is the InChIKey of [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane?
The InChIKey is HBXNQZMNGYKCOO-SWAMLEPWSA-N. The full InChI is InChI=1S/C24H47FOSi/c1-8-27(9-2,10-3)26-23(5,6)22(25)17-14-19(4)21-16-15-20-13-11-12-18-24(20,21)7/h19-22H,8-18H2,1-7H3/t19-,20-,21-,22+,24-/m1/s1.
What are the key properties of [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane?
[(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane has a molecular weight of 398.72 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(1R,3aR,7aR)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-fluoro-2-methylheptan-2-yl]oxy-triethylsilane is sourced from PubChem (CID 175886274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).