2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane

C33H65Cl2O2Si2Zr-3 — CID 59973477

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane
SMILESCC(C)(C)[Si](C)(C)OC1[CH-]C2CCCCC2C1.Cl[Zr]Cl.[CH2-]C.[CH2-]C1C(O[Si](C)(C)C(C)(C)C)CC2CCCCC21
InChIInChI=1S/C16H31OSi.C15H29OSi.C2H5.2ClH.Zr/c1-12-14-10-8-7-9-13(14)11-15(12)17-18(5,6)16(2,3)4;1-15(2,3)17(4,5)16-14-10-12-8-6-7-9-13(12)11-14;1-2;;;/h12-15H,1,7-11H2,2-6H3;10,12-14H,6-9,11H2,1-5H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyCGCHZMQFGSITTF-UHFFFAOYSA-L
MW712.18 g/mol
LogP12.05
Rot. Bonds4

About 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane

2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane (PubChem CID 59973477) has the molecular formula C33H65Cl2O2Si2Zr-3 and a molecular weight of 712.18 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane
PubChem CID59973477
Molecular FormulaC33H65Cl2O2Si2Zr-3
Molecular Weight712.18 g/mol
Exact Mass709.30
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane
SMILESCC(C)(C)[Si](C)(C)OC1[CH-]C2CCCCC2C1.Cl[Zr]Cl.[CH2-]C.[CH2-]C1C(O[Si](C)(C)C(C)(C)C)CC2CCCCC21
InChIInChI=1S/C16H31OSi.C15H29OSi.C2H5.2ClH.Zr/c1-12-14-10-8-7-9-13(14)11-15(12)17-18(5,6)16(2,3)4;1-15(2,3)17(4,5)16-14-10-12-8-6-7-9-13(12)11-14;1-2;;;/h12-15H,1,7-11H2,2-6H3;10,12-14H,6-9,11H2,1-5H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyCGCHZMQFGSITTF-UHFFFAOYSA-L
XLogP12.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.18
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane (CID 59973477) is 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane is CC(C)(C)[Si](C)(C)OC1[CH-]C2CCCCC2C1.Cl[Zr]Cl.[CH2-]C.[CH2-]C1C(O[Si](C)(C)C(C)(C)C)CC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane?
The InChIKey is CGCHZMQFGSITTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H31OSi.C15H29OSi.C2H5.2ClH.Zr/c1-12-14-10-8-7-9-13(14)11-15(12)17-18(5,6)16(2,3)4;1-15(2,3)17(4,5)16-14-10-12-8-6-7-9-13(12)11-14;1-2;;;/h12-15H,1,7-11H2,2-6H3;10,12-14H,6-9,11H2,1-5H3;1H2,2H3;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane?
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane has a molecular weight of 712.18 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-3-id-2-yloxy-tert-butyl-dimethylsilane;tert-butyl-[(1-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)oxy]-dimethylsilane;dichlorozirconium;ethane is sourced from PubChem (CID 59973477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).