[(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane

C19H34OSi — CID 102115647

IUPAC[(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC/C=C/[C@@H]1C[C@H]2[C@H](C=CC[C@H]2O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H34OSi/c1-7-8-10-15-13-16-11-9-12-18(17(16)14-15)20-21(5,6)19(2,3)4/h8-11,15-18H,7,12-14H2,1-6H3/b10-8+/t15-,16+,17-,18+/m0/s1
InChIKeyIEZWJDIJAFFNBH-AQPXNMCESA-N
MW306.57 g/mol
LogP5.95
Rot. Bonds4

About [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane

[(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 102115647) has the molecular formula C19H34OSi and a molecular weight of 306.57 g/mol. Its IUPAC name is [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID102115647
Molecular FormulaC19H34OSi
Molecular Weight306.57 g/mol
Exact Mass306.24
IUPAC Name[(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC/C=C/[C@@H]1C[C@H]2[C@H](C=CC[C@H]2O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H34OSi/c1-7-8-10-15-13-16-11-9-12-18(17(16)14-15)20-21(5,6)19(2,3)4/h8-11,15-18H,7,12-14H2,1-6H3/b10-8+/t15-,16+,17-,18+/m0/s1
InChIKeyIEZWJDIJAFFNBH-AQPXNMCESA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.57
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 15605711

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane (CID 102115647) is [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane is CC/C=C/[C@@H]1C[C@H]2[C@H](C=CC[C@H]2O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is IEZWJDIJAFFNBH-AQPXNMCESA-N. The full InChI is InChI=1S/C19H34OSi/c1-7-8-10-15-13-16-11-9-12-18(17(16)14-15)20-21(5,6)19(2,3)4/h8-11,15-18H,7,12-14H2,1-6H3/b10-8+/t15-,16+,17-,18+/m0/s1.
What are the key properties of [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane?
[(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 306.57 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102115647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).