ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate

C39H74O6Si3 — CID 11170068

IUPACethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate
SMILESCCOC(=O)C1C/C=C/C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C\C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C39H74O6Si3/c1-18-42-36(41)33-26-23-22-24-30(2)35(45-48(16,17)39(9,10)11)27-21-19-20-25-31(43-46(12,13)37(3,4)5)28-32(29-34(33)40)44-47(14,15)38(6,7)8/h19-23,27,30-33,35H,18,24-26,28-29H2,1-17H3/b20-19+,23-22+,27-21-/t30-,31+,32-,33?,35+/m0/s1
InChIKeyQVFGVIUPDJDLQK-PXOMIVDSSA-N
MW723.27 g/mol
LogP11.17
Rot. Bonds8

About ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate

ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate (PubChem CID 11170068) has the molecular formula C39H74O6Si3 and a molecular weight of 723.27 g/mol. Its IUPAC name is ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate
PubChem CID11170068
Molecular FormulaC39H74O6Si3
Molecular Weight723.27 g/mol
Exact Mass722.48
IUPAC Nameethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate
SMILESCCOC(=O)C1C/C=C/C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C\C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C39H74O6Si3/c1-18-42-36(41)33-26-23-22-24-30(2)35(45-48(16,17)39(9,10)11)27-21-19-20-25-31(43-46(12,13)37(3,4)5)28-32(29-34(33)40)44-47(14,15)38(6,7)8/h19-23,27,30-33,35H,18,24-26,28-29H2,1-17H3/b20-19+,23-22+,27-21-/t30-,31+,32-,33?,35+/m0/s1
InChIKeyQVFGVIUPDJDLQK-PXOMIVDSSA-N
XLogP11.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.27
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate?
The IUPAC name of ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate (CID 11170068) is ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate.
What is the SMILES notation for ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate?
The canonical SMILES for ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate is CCOC(=O)C1C/C=C/C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)/C=C\C=C\C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate?
The InChIKey is QVFGVIUPDJDLQK-PXOMIVDSSA-N. The full InChI is InChI=1S/C39H74O6Si3/c1-18-42-36(41)33-26-23-22-24-30(2)35(45-48(16,17)39(9,10)11)27-21-19-20-25-31(43-46(12,13)37(3,4)5)28-32(29-34(33)40)44-47(14,15)38(6,7)8/h19-23,27,30-33,35H,18,24-26,28-29H2,1-17H3/b20-19+,23-22+,27-21-/t30-,31+,32-,33?,35+/m0/s1.
What are the key properties of ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate?
ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate has a molecular weight of 723.27 g/mol, XLogP of 11.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,6S,7S,8Z,10E,13R,15S)-7,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyl-17-oxocycloheptadeca-3,8,10-triene-1-carboxylate is sourced from PubChem (CID 11170068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).