[(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C22H44OSi — CID 58907924

IUPAC[(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCC[C@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H44OSi/c1-9-10-12-17(2)18-14-15-19-20(13-11-16-22(18,19)6)23-24(7,8)21(3,4)5/h17-20H,9-16H2,1-8H3/t17-,18+,19-,20-,22+/m0/s1
InChIKeyYYFRZPNTKIZYBS-UTNFEIGLSA-N
MW352.68 g/mol
LogP7.42
Rot. Bonds6

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

[(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 58907924) has the molecular formula C22H44OSi and a molecular weight of 352.68 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID58907924
Molecular FormulaC22H44OSi
Molecular Weight352.68 g/mol
Exact Mass352.32
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCCCC[C@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H44OSi/c1-9-10-12-17(2)18-14-15-19-20(13-11-16-22(18,19)6)23-24(7,8)21(3,4)5/h17-20H,9-16H2,1-8H3/t17-,18+,19-,20-,22+/m0/s1
InChIKeyYYFRZPNTKIZYBS-UTNFEIGLSA-N
XLogP7.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

Borneol, tert-butyldimethylsilyl ether
CID 14446389
(2S)-2-[(1R,3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 70880089
(1R)-1-[(3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]ethanol
CID 134969823
Eldecalcitol Impurity 33
CID 10526914
Triethyl(((1R,3AR,4S,7AR)-7A-methyl-1-((S)-1-((triethylsilyl)oxy)propan-2-YL)octahydro-1H-inden-4-YL)oxy)silane
CID 140459709
6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1,1,1-trifluoro-2-methylheptan-2-ol
CID 57133878
[(1R,3aR,4S,7aR)-1-[(2R)-4,4-difluorobutan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 70995406
6-[(4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3,3-difluoro-2-methylheptan-2-ol
CID 173659596
[(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
[(3R,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 175886403
(R)-2-((1R,3AR,4S,7aR)-4-((tert-butyldimethylsilyl)oxy)-7a-methyloctahydro-1H-inden-1-yl)propan-1-ol
CID 10782414
(S)-2-((1R,3aR,4S,7aR)-4-((tert-butyldimethylsilyl)oxy)-7a-methyloctahydro-1H-inden-1-yl)propan-1-ol
CID 15230899

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 58907924) is [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CCCC[C@H](C)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is YYFRZPNTKIZYBS-UTNFEIGLSA-N. The full InChI is InChI=1S/C22H44OSi/c1-9-10-12-17(2)18-14-15-19-20(13-11-16-22(18,19)6)23-24(7,8)21(3,4)5/h17-20H,9-16H2,1-8H3/t17-,18+,19-,20-,22+/m0/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 352.68 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4S,7aR)-1-[(2S)-hexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58907924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).