ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate

C33H64O7Si2 — CID 135069074

About ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate

ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate (PubChem CID 135069074) has the molecular formula C33H64O7Si2 and a molecular weight of 629.04 g/mol. Its IUPAC name is ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate.

Molecular Properties

• Compound Name: ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate
• PubChem CID: 135069074
• Molecular Formula: C33H64O7Si2
• Molecular Weight: 629.04 g/mol
• Exact Mass: 628.42
• IUPAC Name: ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate
• SMILES: CCOC(=O)CC(=O)C[C@H](C[C@@H](O)C/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/CO)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H64O7Si2/c1-13-38-31(37)25-28(36)24-29(39-41(9,10)32(3,4)5)23-27(35)20-15-14-16-21-30(26(2)19-17-18-22-34)40-42(11,12)33(6,7)8/h14-15,17-18,26-27,29-30,34-35H,13,16,19-25H2,1-12H3/b15-14+,18-17+/t26-,27+,29+,30+/m1/s1
• InChIKey: SHQQYYJFUNZRPP-ZZDNPDFNSA-N
• XLogP: 7.73
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.04
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate?

The IUPAC name of ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate (CID 135069074) is ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate.

What is the SMILES notation for ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate?

The canonical SMILES for ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate is CCOC(=O)CC(=O)C[C@H](C[C@@H](O)C/C=C/CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/CO)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate?

The InChIKey is SHQQYYJFUNZRPP-ZZDNPDFNSA-N. The full InChI is InChI=1S/C33H64O7Si2/c1-13-38-31(37)25-28(36)24-29(39-41(9,10)32(3,4)5)23-27(35)20-15-14-16-21-30(26(2)19-17-18-22-34)40-42(11,12)33(6,7)8/h14-15,17-18,26-27,29-30,34-35H,13,16,19-25H2,1-12H3/b15-14+,18-17+/t26-,27+,29+,30+/m1/s1.

What are the key properties of ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate?

ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate has a molecular weight of 629.04 g/mol, XLogP of 7.73, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,7S,9E,13S,14R,16E)-5,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7,18-dihydroxy-14-methyl-3-oxooctadeca-9,16-dienoate is sourced from PubChem (CID 135069074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).