2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol

C19H36O2Si — CID 21462503

IUPAC2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol
SMILESC=C(CO)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC12C
InChIInChI=1S/C19H36O2Si/c1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4/h15-17,20H,1,8-13H2,2-7H3
InChIKeyZGDYHTPBWHDQMY-UHFFFAOYSA-N
MW324.58 g/mol
LogP5.14
Rot. Bonds4

About 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol

2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol (PubChem CID 21462503) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol
PubChem CID21462503
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol
SMILESC=C(CO)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC12C
InChIInChI=1S/C19H36O2Si/c1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4/h15-17,20H,1,8-13H2,2-7H3
InChIKeyZGDYHTPBWHDQMY-UHFFFAOYSA-N
XLogP5.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol?
The IUPAC name of 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol (CID 21462503) is 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol?
The canonical SMILES for 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol is C=C(CO)C1CCC2C(O[Si](C)(C)C(C)(C)C)CCCC12C.
What is the InChIKey of 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol?
The InChIKey is ZGDYHTPBWHDQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-14(13-20)15-10-11-16-17(9-8-12-19(15,16)5)21-22(6,7)18(2,3)4/h15-17,20H,1,8-13H2,2-7H3.
What are the key properties of 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol?
2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol has a molecular weight of 324.58 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 21462503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).