methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate

C27H46O4Si2 — CID 71665234

IUPACmethyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate
SMILESC#CC[C@H](/C=C/C=C/C#C[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O4Si2/c1-13-18-23(30-32(9,10)26(2,3)4)19-16-14-15-17-20-24(21-22-25(28)29-8)31-33(11,12)27(5,6)7/h1,14-16,19,23-24H,18,21-22H2,2-12H3/b15-14+,19-16+/t23-,24-/m1/s1
InChIKeyOJEGPHFCPBRNFI-OVVCDXPCSA-N
MW490.83 g/mol
LogP6.86
Rot. Bonds10

About methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate

methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate (PubChem CID 71665234) has the molecular formula C27H46O4Si2 and a molecular weight of 490.83 g/mol. Its IUPAC name is methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate.

Molecular Properties

Compound Namemethyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate
PubChem CID71665234
Molecular FormulaC27H46O4Si2
Molecular Weight490.83 g/mol
Exact Mass490.29
IUPAC Namemethyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate
SMILESC#CC[C@H](/C=C/C=C/C#C[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H46O4Si2/c1-13-18-23(30-32(9,10)26(2,3)4)19-16-14-15-17-20-24(21-22-25(28)29-8)31-33(11,12)27(5,6)7/h1,14-16,19,23-24H,18,21-22H2,2-12H3/b15-14+,19-16+/t23-,24-/m1/s1
InChIKeyOJEGPHFCPBRNFI-OVVCDXPCSA-N
XLogP6.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 56.86
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 (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate?
The IUPAC name of methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate (CID 71665234) is methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate.
What is the SMILES notation for methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate?
The canonical SMILES for methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate is C#CC[C@H](/C=C/C=C/C#C[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate?
The InChIKey is OJEGPHFCPBRNFI-OVVCDXPCSA-N. The full InChI is InChI=1S/C27H46O4Si2/c1-13-18-23(30-32(9,10)26(2,3)4)19-16-14-15-17-20-24(21-22-25(28)29-8)31-33(11,12)27(5,6)7/h1,14-16,19,23-24H,18,21-22H2,2-12H3/b15-14+,19-16+/t23-,24-/m1/s1.
What are the key properties of methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate?
methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate has a molecular weight of 490.83 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7E,9E,11R)-4,11-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-7,9-dien-5,13-diynoate is sourced from PubChem (CID 71665234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).