[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane

C17H31BrO2Si — CID 135049518

IUPAC[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane
SMILESCC(C)(C)O[C@H]1CCC2=C[C@@H](O[Si](C)(C)CBr)CC[C@@]21C
InChIInChI=1S/C17H31BrO2Si/c1-16(2,3)19-15-8-7-13-11-14(9-10-17(13,15)4)20-21(5,6)12-18/h11,14-15H,7-10,12H2,1-6H3/t14-,15-,17-/m0/s1
InChIKeyWVTLFVZJZBVMRX-ZOBUZTSGSA-N
MW375.42 g/mol
LogP5.21
Rot. Bonds4

About [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane

[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane (PubChem CID 135049518) has the molecular formula C17H31BrO2Si and a molecular weight of 375.42 g/mol. Its IUPAC name is [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane.

Molecular Properties

Compound Name[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane
PubChem CID135049518
Molecular FormulaC17H31BrO2Si
Molecular Weight375.42 g/mol
Exact Mass374.13
IUPAC Name[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane
SMILESCC(C)(C)O[C@H]1CCC2=C[C@@H](O[Si](C)(C)CBr)CC[C@@]21C
InChIInChI=1S/C17H31BrO2Si/c1-16(2,3)19-15-8-7-13-11-14(9-10-17(13,15)4)20-21(5,6)12-18/h11,14-15H,7-10,12H2,1-6H3/t14-,15-,17-/m0/s1
InChIKeyWVTLFVZJZBVMRX-ZOBUZTSGSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5S,7aR)-7a-methyl-5-prop-2-ynoxy-1,2,3,5,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 132938706

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane?
The IUPAC name of [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane (CID 135049518) is [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane.
What is the SMILES notation for [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane?
The canonical SMILES for [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane is CC(C)(C)O[C@H]1CCC2=C[C@@H](O[Si](C)(C)CBr)CC[C@@]21C.
What is the InChIKey of [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane?
The InChIKey is WVTLFVZJZBVMRX-ZOBUZTSGSA-N. The full InChI is InChI=1S/C17H31BrO2Si/c1-16(2,3)19-15-8-7-13-11-14(9-10-17(13,15)4)20-21(5,6)12-18/h11,14-15H,7-10,12H2,1-6H3/t14-,15-,17-/m0/s1.
What are the key properties of [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane?
[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane has a molecular weight of 375.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl]oxy-(bromomethyl)-dimethylsilane is sourced from PubChem (CID 135049518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).