ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C21H38O4Si — CID 15598362

IUPACethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1C(C)C=CC2CC(CO)CC(O[Si](C)(C)C(C)(C)C)C21
InChIInChI=1S/C21H38O4Si/c1-8-24-20(23)18-14(2)9-10-16-11-15(13-22)12-17(19(16)18)25-26(6,7)21(3,4)5/h9-10,14-19,22H,8,11-13H2,1-7H3
InChIKeyGXHPQSNOQBLUNI-UHFFFAOYSA-N
MW382.62 g/mol
LogP4.40
Rot. Bonds5

About ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 15598362) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID15598362
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Nameethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1C(C)C=CC2CC(CO)CC(O[Si](C)(C)C(C)(C)C)C21
InChIInChI=1S/C21H38O4Si/c1-8-24-20(23)18-14(2)9-10-16-11-15(13-22)12-17(19(16)18)25-26(6,7)21(3,4)5/h9-10,14-19,22H,8,11-13H2,1-7H3
InChIKeyGXHPQSNOQBLUNI-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 15598362) is ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)C1C(C)C=CC2CC(CO)CC(O[Si](C)(C)C(C)(C)C)C21.
What is the InChIKey of ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is GXHPQSNOQBLUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-8-24-20(23)18-14(2)9-10-16-11-15(13-22)12-17(19(16)18)25-26(6,7)21(3,4)5/h9-10,14-19,22H,8,11-13H2,1-7H3.
What are the key properties of ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 382.62 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 15598362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).