1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate

C31H54O9Si — CID 100966097

IUPAC1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate
SMILESCCOC(=O)C(CC/C=C(/C)CC[C@H](OCOC)[C@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)C(=O)OC)C(=O)OCC
InChIInChI=1S/C31H54O9Si/c1-11-37-29(33)26(30(34)38-12-2)19-16-17-24(3)20-21-27(39-23-35-7)25(28(32)36-8)18-14-13-15-22-40-41(9,10)31(4,5)6/h13-15,17-18,25-27H,11-12,16,19-23H2,1-10H3/b15-13+,18-14+,24-17-/t25-,27-/m0/s1
InChIKeyCOKPQQCGDVAEJJ-LJJJPZLESA-N
MW598.85 g/mol
LogP6.15
Rot. Bonds20

About 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate

1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate (PubChem CID 100966097) has the molecular formula C31H54O9Si and a molecular weight of 598.85 g/mol. Its IUPAC name is 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate
PubChem CID100966097
Molecular FormulaC31H54O9Si
Molecular Weight598.85 g/mol
Exact Mass598.35
IUPAC Name1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate
SMILESCCOC(=O)C(CC/C=C(/C)CC[C@H](OCOC)[C@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)C(=O)OC)C(=O)OCC
InChIInChI=1S/C31H54O9Si/c1-11-37-29(33)26(30(34)38-12-2)19-16-17-24(3)20-21-27(39-23-35-7)25(28(32)36-8)18-14-13-15-22-40-41(9,10)31(4,5)6/h13-15,17-18,25-27H,11-12,16,19-23H2,1-10H3/b15-13+,18-14+,24-17-/t25-,27-/m0/s1
InChIKeyCOKPQQCGDVAEJJ-LJJJPZLESA-N
XLogP6.15
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.85
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate?
The IUPAC name of 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate (CID 100966097) is 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate.
What is the SMILES notation for 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate?
The canonical SMILES for 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate is CCOC(=O)C(CC/C=C(/C)CC[C@H](OCOC)[C@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)C(=O)OC)C(=O)OCC.
What is the InChIKey of 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate?
The InChIKey is COKPQQCGDVAEJJ-LJJJPZLESA-N. The full InChI is InChI=1S/C31H54O9Si/c1-11-37-29(33)26(30(34)38-12-2)19-16-17-24(3)20-21-27(39-23-35-7)25(28(32)36-8)18-14-13-15-22-40-41(9,10)31(4,5)6/h13-15,17-18,25-27H,11-12,16,19-23H2,1-10H3/b15-13+,18-14+,24-17-/t25-,27-/m0/s1.
What are the key properties of 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate?
1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate has a molecular weight of 598.85 g/mol, XLogP of 6.15, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-diethyl 9-O-methyl (4Z,8S,9S,10E,12E)-14-[tert-butyl(dimethyl)silyl]oxy-8-(methoxymethoxy)-5-methyltetradeca-4,10,12-triene-1,1,9-tricarboxylate is sourced from PubChem (CID 100966097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).