dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate

C19H32O5Si — CID 11079125

IUPACdimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(O[Si](C)(C)C(C)(C)C)=C2CCCCC21
InChIInChI=1S/C19H32O5Si/c1-18(2,3)25(6,7)24-15-12-19(16(20)22-4,17(21)23-5)14-11-9-8-10-13(14)15/h14H,8-12H2,1-7H3
InChIKeyQKZGWLMVPBHUSC-UHFFFAOYSA-N
MW368.55 g/mol
LogP4.19
Rot. Bonds4

About dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate

dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate (PubChem CID 11079125) has the molecular formula C19H32O5Si and a molecular weight of 368.55 g/mol. Its IUPAC name is dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
PubChem CID11079125
Molecular FormulaC19H32O5Si
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Namedimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(O[Si](C)(C)C(C)(C)C)=C2CCCCC21
InChIInChI=1S/C19H32O5Si/c1-18(2,3)25(6,7)24-15-12-19(16(20)22-4,17(21)23-5)14-11-9-8-10-13(14)15/h14H,8-12H2,1-7H3
InChIKeyQKZGWLMVPBHUSC-UHFFFAOYSA-N
XLogP4.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate (CID 11079125) is dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(O[Si](C)(C)C(C)(C)C)=C2CCCCC21.
What is the InChIKey of dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The InChIKey is QKZGWLMVPBHUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O5Si/c1-18(2,3)25(6,7)24-15-12-19(16(20)22-4,17(21)23-5)14-11-9-8-10-13(14)15/h14H,8-12H2,1-7H3.
What are the key properties of dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate has a molecular weight of 368.55 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,7,7a-hexahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 11079125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).