[(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane

C33H68O3Si3 — CID 10940992

IUPAC[(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane
SMILESCCC(=C/[C@H](C)CO[Si](CC)(CC)CC)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68O3Si3/c1-17-30(26-28(5)27-35-39(18-2,19-3)20-4)23-24-31(36-38(15,16)33(10,11)12)29(6)22-21-25-34-37(13,14)32(7,8)9/h21-24,26,28-29,31H,17-20,25,27H2,1-16H3/b22-21-,24-23+,30-26-/t28-,29-,31-/m0/s1
InChIKeyJFSJGYFFCPBQNQ-WNHQIJRISA-N
MW597.16 g/mol
LogP11.14
Rot. Bonds17

About [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane

[(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane (PubChem CID 10940992) has the molecular formula C33H68O3Si3 and a molecular weight of 597.16 g/mol. Its IUPAC name is [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane.

Molecular Properties

Compound Name[(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane
PubChem CID10940992
Molecular FormulaC33H68O3Si3
Molecular Weight597.16 g/mol
Exact Mass596.45
IUPAC Name[(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane
SMILESCCC(=C/[C@H](C)CO[Si](CC)(CC)CC)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H68O3Si3/c1-17-30(26-28(5)27-35-39(18-2,19-3)20-4)23-24-31(36-38(15,16)33(10,11)12)29(6)22-21-25-34-37(13,14)32(7,8)9/h21-24,26,28-29,31H,17-20,25,27H2,1-16H3/b22-21-,24-23+,30-26-/t28-,29-,31-/m0/s1
InChIKeyJFSJGYFFCPBQNQ-WNHQIJRISA-N
XLogP11.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.16
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane?
The IUPAC name of [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane (CID 10940992) is [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane.
What is the SMILES notation for [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane?
The canonical SMILES for [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane is CCC(=C/[C@H](C)CO[Si](CC)(CC)CC)/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane?
The InChIKey is JFSJGYFFCPBQNQ-WNHQIJRISA-N. The full InChI is InChI=1S/C33H68O3Si3/c1-17-30(26-28(5)27-35-39(18-2,19-3)20-4)23-24-31(36-38(15,16)33(10,11)12)29(6)22-21-25-34-37(13,14)32(7,8)9/h21-24,26,28-29,31H,17-20,25,27H2,1-16H3/b22-21-,24-23+,30-26-/t28-,29-,31-/m0/s1.
What are the key properties of [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane?
[(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane has a molecular weight of 597.16 g/mol, XLogP of 11.14, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3Z,5E,7S,8S,9Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethyl-2,8-dimethylundeca-3,5,9-trienoxy]-triethylsilane is sourced from PubChem (CID 10940992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).