methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate

C28H54O4Si3 — CID 100980678

IUPACmethyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate
SMILESCC[Si](CC)(CC)O[C@@H](CCCC(=O)OC)[C@@H](/C=C/C=C/C#C[Si](C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C28H54O4Si3/c1-11-34(12-2,13-3)31-26(22-19-17-18-20-25-33(8,9)10)27(23-21-24-28(29)30-7)32-35(14-4,15-5)16-6/h17-19,22,26-27H,11-16,21,23-24H2,1-10H3/b18-17+,22-19+/t26-,27+/m1/s1
InChIKeyZGEYXSXHSRFTHO-QZLLEFKTSA-N
MW538.99 g/mol
LogP8.10
Rot. Bonds17

About methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate

methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate (PubChem CID 100980678) has the molecular formula C28H54O4Si3 and a molecular weight of 538.99 g/mol. Its IUPAC name is methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate.

Molecular Properties

Compound Namemethyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate
PubChem CID100980678
Molecular FormulaC28H54O4Si3
Molecular Weight538.99 g/mol
Exact Mass538.33
IUPAC Namemethyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate
SMILESCC[Si](CC)(CC)O[C@@H](CCCC(=O)OC)[C@@H](/C=C/C=C/C#C[Si](C)(C)C)O[Si](CC)(CC)CC
InChIInChI=1S/C28H54O4Si3/c1-11-34(12-2,13-3)31-26(22-19-17-18-20-25-33(8,9)10)27(23-21-24-28(29)30-7)32-35(14-4,15-5)16-6/h17-19,22,26-27H,11-16,21,23-24H2,1-10H3/b18-17+,22-19+/t26-,27+/m1/s1
InChIKeyZGEYXSXHSRFTHO-QZLLEFKTSA-N
XLogP8.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate?
The IUPAC name of methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate (CID 100980678) is methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate.
What is the SMILES notation for methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate?
The canonical SMILES for methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate is CC[Si](CC)(CC)O[C@@H](CCCC(=O)OC)[C@@H](/C=C/C=C/C#C[Si](C)(C)C)O[Si](CC)(CC)CC.
What is the InChIKey of methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate?
The InChIKey is ZGEYXSXHSRFTHO-QZLLEFKTSA-N. The full InChI is InChI=1S/C28H54O4Si3/c1-11-34(12-2,13-3)31-26(22-19-17-18-20-25-33(8,9)10)27(23-21-24-28(29)30-7)32-35(14-4,15-5)16-6/h17-19,22,26-27H,11-16,21,23-24H2,1-10H3/b18-17+,22-19+/t26-,27+/m1/s1.
What are the key properties of methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate?
methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate has a molecular weight of 538.99 g/mol, XLogP of 8.10, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6R,7E,9E)-5,6-bis(triethylsilyloxy)-12-trimethylsilyldodeca-7,9-dien-11-ynoate is sourced from PubChem (CID 100980678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).