[(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate

C55H106O7Si4 — CID 135018305

About [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate

[(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate (PubChem CID 135018305) has the molecular formula C55H106O7Si4 and a molecular weight of 991.79 g/mol. Its IUPAC name is [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate.

Molecular Properties

• Compound Name: [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate
• PubChem CID: 135018305
• Molecular Formula: C55H106O7Si4
• Molecular Weight: 991.79 g/mol
• Exact Mass: 990.70
• IUPAC Name: [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate
• SMILES: C=CC[C@@H](CC(=C)CC(=O)[C@@](C)(/C=C/C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)/C=C(\C)[C@@H](C)[C@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C55H106O7Si4/c1-28-34-47(60-64(24,25)53(15,16)17)37-41(6)38-50(56)55(21,62-66(30-3,31-4)32-5)36-33-35-42(7)49(39-44(9)46(11)59-63(22,23)52(12,13)14)58-51(57)40-43(8)45(10)48(29-2)61-65(26,27)54(18,19)20/h28-29,33,36,40,42,44-49H,1-2,6,30-32,34-35,37-39H2,3-5,7-27H3/b36-33+,43-40+/t42-,44-,45+,46-,47-,48-,49+,55+/m0/s1
• InChIKey: VNPIWJSCDKVXCM-OMTGEAGISA-N
• XLogP: 16.73
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.79
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate?

The IUPAC name of [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate (CID 135018305) is [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate.

What is the SMILES notation for [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate?

The canonical SMILES for [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate is C=CC[C@@H](CC(=C)CC(=O)[C@@](C)(/C=C/C[C@H](C)[C@@H](C[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)OC(=O)/C=C(\C)[C@@H](C)[C@H](C=C)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate?

The InChIKey is VNPIWJSCDKVXCM-OMTGEAGISA-N. The full InChI is InChI=1S/C55H106O7Si4/c1-28-34-47(60-64(24,25)53(15,16)17)37-41(6)38-50(56)55(21,62-66(30-3,31-4)32-5)36-33-35-42(7)49(39-44(9)46(11)59-63(22,23)52(12,13)14)58-51(57)40-43(8)45(10)48(29-2)61-65(26,27)54(18,19)20/h28-29,33,36,40,42,44-49H,1-2,6,30-32,34-35,37-39H2,3-5,7-27H3/b36-33+,43-40+/t42-,44-,45+,46-,47-,48-,49+,55+/m0/s1.

What are the key properties of [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate?

[(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate has a molecular weight of 991.79 g/mol, XLogP of 16.73, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate is sourced from PubChem (CID 135018305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).