[(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

C24H46O3SSi — CID 89386582

IUPAC[(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/S(=O)(=O)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C24H46O3SSi/c1-9-29(10-2,11-3)27-22-13-12-17-24(8)20(14-15-21(22)24)19(4)16-18-28(25,26)23(5,6)7/h16,18-22H,9-15,17H2,1-8H3/b18-16+/t19-,20-,21+,22+,24-/m1/s1
InChIKeyJXHWHNOHAWVOHY-MMHJDMDMSA-N
MW442.78 g/mol
LogP6.96
Rot. Bonds8

About [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane

[(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (PubChem CID 89386582) has the molecular formula C24H46O3SSi and a molecular weight of 442.78 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
PubChem CID89386582
Molecular FormulaC24H46O3SSi
Molecular Weight442.78 g/mol
Exact Mass442.29
IUPAC Name[(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/S(=O)(=O)C(C)(C)C)CC[C@@H]12
InChIInChI=1S/C24H46O3SSi/c1-9-29(10-2,11-3)27-22-13-12-17-24(8)20(14-15-21(22)24)19(4)16-18-28(25,26)23(5,6)7/h16,18-22H,9-15,17H2,1-8H3/b18-16+/t19-,20-,21+,22+,24-/m1/s1
InChIKeyJXHWHNOHAWVOHY-MMHJDMDMSA-N
XLogP6.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.78
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (CID 89386582) is [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/S(=O)(=O)C(C)(C)C)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is JXHWHNOHAWVOHY-MMHJDMDMSA-N. The full InChI is InChI=1S/C24H46O3SSi/c1-9-29(10-2,11-3)27-22-13-12-17-24(8)20(14-15-21(22)24)19(4)16-18-28(25,26)23(5,6)7/h16,18-22H,9-15,17H2,1-8H3/b18-16+/t19-,20-,21+,22+,24-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
[(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 442.78 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(E,2S)-4-tert-butylsulfonylbut-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 89386582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).