2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid

C21H36O9Si — CID 88654596

IUPAC2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid
SMILESCOC(=O)C(CCC(C)=CCCO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(C(=O)O)C(=O)O
InChIInChI=1S/C21H36O9Si/c1-14(10-9-13-30-31(7,8)20(2,3)4)11-12-21(18(26)28-5,19(27)29-6)15(16(22)23)17(24)25/h10,15H,9,11-13H2,1-8H3,(H,22,23)(H,24,25)
InChIKeyROMQMGHZGNDWMP-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.24
Rot. Bonds12

About 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid

2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid (PubChem CID 88654596) has the molecular formula C21H36O9Si and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid
PubChem CID88654596
Molecular FormulaC21H36O9Si
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid
SMILESCOC(=O)C(CCC(C)=CCCO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(C(=O)O)C(=O)O
InChIInChI=1S/C21H36O9Si/c1-14(10-9-13-30-31(7,8)20(2,3)4)11-12-21(18(26)28-5,19(27)29-6)15(16(22)23)17(24)25/h10,15H,9,11-13H2,1-8H3,(H,22,23)(H,24,25)
InChIKeyROMQMGHZGNDWMP-UHFFFAOYSA-N
XLogP3.24
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid?
The IUPAC name of 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid (CID 88654596) is 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid.
What is the SMILES notation for 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid?
The canonical SMILES for 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid is COC(=O)C(CCC(C)=CCCO[Si](C)(C)C(C)(C)C)(C(=O)OC)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid?
The InChIKey is ROMQMGHZGNDWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O9Si/c1-14(10-9-13-30-31(7,8)20(2,3)4)11-12-21(18(26)28-5,19(27)29-6)15(16(22)23)17(24)25/h10,15H,9,11-13H2,1-8H3,(H,22,23)(H,24,25).
What are the key properties of 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid?
2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid has a molecular weight of 460.60 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-methoxycarbonyl-5-methyl-1-oxooct-5-en-2-yl]propanedioic acid is sourced from PubChem (CID 88654596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).