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

C19H37IOSi — CID 11166465

IUPAC[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-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)CI)CC[C@@H]12
InChIInChI=1S/C19H37IOSi/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h15-18H,6-14H2,1-5H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyUJJJXKGTZKRSRT-ZSXDVEMLSA-N
MW436.49 g/mol
LogP6.66
Rot. Bonds7

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

[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (PubChem CID 11166465) has the molecular formula C19H37IOSi and a molecular weight of 436.49 g/mol. Its IUPAC name is [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-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-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
PubChem CID11166465
Molecular FormulaC19H37IOSi
Molecular Weight436.49 g/mol
Exact Mass436.17
IUPAC Name[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-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)CI)CC[C@@H]12
InChIInChI=1S/C19H37IOSi/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h15-18H,6-14H2,1-5H3/t15-,16-,17+,18+,19-/m1/s1
InChIKeyUJJJXKGTZKRSRT-ZSXDVEMLSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

(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
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
[(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
(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
[(1R,3aR,4S,7aR)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 15968311
(1R,3aR,4S,7aR)-1-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 49857308
(1R,3aR,4S,7aR)-1-[(2S,6R)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 49857310
[(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
(1R,3aR,4S,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 58907929
(5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
CID 58908330

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-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-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane (CID 11166465) is [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-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-[(2S)-1-iodopropan-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-[(2S)-1-iodopropan-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)CI)CC[C@@H]12.
What is the InChIKey of [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
The InChIKey is UJJJXKGTZKRSRT-ZSXDVEMLSA-N. The full InChI is InChI=1S/C19H37IOSi/c1-6-22(7-2,8-3)21-18-10-9-13-19(5)16(15(4)14-20)11-12-17(18)19/h15-18H,6-14H2,1-5H3/t15-,16-,17+,18+,19-/m1/s1.
What are the key properties of [(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane?
[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane has a molecular weight of 436.49 g/mol, XLogP of 6.66, 7 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)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane is sourced from PubChem (CID 11166465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).