methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate

C25H50O3Si — CID 11453082

IUPACmethyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate
SMILESCC[C@@H](C)C[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCC(=O)OC
InChIInChI=1S/C25H50O3Si/c1-12-19(2)17-20(3)18-22(5)24(28-29(10,11)25(6,7)8)21(4)15-13-14-16-23(26)27-9/h18-21,24H,12-17H2,1-11H3/b22-18+/t19-,20+,21+,24+/m1/s1
InChIKeyVRADUVLIIJDOQP-NTXRCTLHSA-N
MW426.76 g/mol
LogP7.76
Rot. Bonds13

About methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate

methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate (PubChem CID 11453082) has the molecular formula C25H50O3Si and a molecular weight of 426.76 g/mol. Its IUPAC name is methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate.

Molecular Properties

Compound Namemethyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate
PubChem CID11453082
Molecular FormulaC25H50O3Si
Molecular Weight426.76 g/mol
Exact Mass426.35
IUPAC Namemethyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate
SMILESCC[C@@H](C)C[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCC(=O)OC
InChIInChI=1S/C25H50O3Si/c1-12-19(2)17-20(3)18-22(5)24(28-29(10,11)25(6,7)8)21(4)15-13-14-16-23(26)27-9/h18-21,24H,12-17H2,1-11H3/b22-18+/t19-,20+,21+,24+/m1/s1
InChIKeyVRADUVLIIJDOQP-NTXRCTLHSA-N
XLogP7.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.76
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate?
The IUPAC name of methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate (CID 11453082) is methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate.
What is the SMILES notation for methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate?
The canonical SMILES for methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate is CC[C@@H](C)C[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCC(=O)OC.
What is the InChIKey of methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate?
The InChIKey is VRADUVLIIJDOQP-NTXRCTLHSA-N. The full InChI is InChI=1S/C25H50O3Si/c1-12-19(2)17-20(3)18-22(5)24(28-29(10,11)25(6,7)8)21(4)15-13-14-16-23(26)27-9/h18-21,24H,12-17H2,1-11H3/b22-18+/t19-,20+,21+,24+/m1/s1.
What are the key properties of methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate?
methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate has a molecular weight of 426.76 g/mol, XLogP of 7.76, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S,7S,10S,12R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8,10,12-tetramethyltetradec-8-enoate is sourced from PubChem (CID 11453082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).