[(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane

C55H108O5Si4 — CID 135035938

About [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane

[(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane (PubChem CID 135035938) has the molecular formula C55H108O5Si4 and a molecular weight of 961.81 g/mol. Its IUPAC name is [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane
• PubChem CID: 135035938
• Molecular Formula: C55H108O5Si4
• Molecular Weight: 961.81 g/mol
• Exact Mass: 960.73
• IUPAC Name: [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane
• SMILES: CO[C@H](/C(C)=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](/C=C/C(C)=C\C(C)=C/[C@H](C)[C@@H](/C=C(\C)CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C55H108O5Si4/c1-42(32-29-30-37-57-61(21,22)52(8,9)10)40-50(60-64(27,28)55(17,18)19)47(6)39-45(4)38-43(2)35-36-49(59-63(25,26)54(14,15)16)48(7)51(56-20)46(5)34-31-33-44(3)41-58-62(23,24)53(11,12)13/h31,33-36,38-40,44,47-51H,29-30,32,37,41H2,1-28H3/b33-31+,36-35+,42-40+,43-38-,45-39-,46-34+/t44-,47-,48-,49+,50+,51+/m0/s1
• InChIKey: VVRXXGLNZMVWTN-DHHIKIDDSA-N
• XLogP: 17.80
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.81
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane (CID 135035938) is [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane is CO[C@H](/C(C)=C/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](/C=C/C(C)=C\C(C)=C/[C@H](C)[C@@H](/C=C(\C)CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane?

The InChIKey is VVRXXGLNZMVWTN-DHHIKIDDSA-N. The full InChI is InChI=1S/C55H108O5Si4/c1-42(32-29-30-37-57-61(21,22)52(8,9)10)40-50(60-64(27,28)55(17,18)19)47(6)39-45(4)38-43(2)35-36-49(59-63(25,26)54(14,15)16)48(7)51(56-20)46(5)34-31-33-44(3)41-58-62(23,24)53(11,12)13/h31,33-36,38-40,44,47-51H,29-30,32,37,41H2,1-28H3/b33-31+,36-35+,42-40+,43-38-,45-39-,46-34+/t44-,47-,48-,49+,50+,51+/m0/s1.

What are the key properties of [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane?

[(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane has a molecular weight of 961.81 g/mol, XLogP of 17.80, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3Z,5Z,7E,9R,10R,11S,12E,14E,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(E)-6-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-1-enyl]-11-methoxy-2,4,6,10,12,16-hexamethylheptadeca-3,5,7,12,14-pentaenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 135035938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).