methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate

C27H60O5Si3 — CID 162911043

IUPACmethyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate
SMILESCOC(=O)CCCC[C@H](O[Si](C)(C)C)[C@H](CCCCCCCC[C@H](C)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C27H60O5Si3/c1-24(30-33(3,4)5)20-16-14-12-13-15-17-21-25(31-34(6,7)8)26(32-35(9,10)11)22-18-19-23-27(28)29-2/h24-26H,12-23H2,1-11H3/t24-,25-,26-/m0/s1
InChIKeyVZFQQOXLVSMGOB-GSDHBNRESA-N
MW549.03 g/mol
LogP8.52
Rot. Bonds21

About methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate

methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate (PubChem CID 162911043) has the molecular formula C27H60O5Si3 and a molecular weight of 549.03 g/mol. Its IUPAC name is methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate.

Molecular Properties

Compound Namemethyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate
PubChem CID162911043
Molecular FormulaC27H60O5Si3
Molecular Weight549.03 g/mol
Exact Mass548.37
IUPAC Namemethyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate
SMILESCOC(=O)CCCC[C@H](O[Si](C)(C)C)[C@H](CCCCCCCC[C@H](C)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C27H60O5Si3/c1-24(30-33(3,4)5)20-16-14-12-13-15-17-21-25(31-34(6,7)8)26(32-35(9,10)11)22-18-19-23-27(28)29-2/h24-26H,12-23H2,1-11H3/t24-,25-,26-/m0/s1
InChIKeyVZFQQOXLVSMGOB-GSDHBNRESA-N
XLogP8.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 9,10-bis(trimethylsilyloxy)octadecanoate
CID 553462
methyl 9,10,12-tris(trimethylsilyloxy)octadecanoate
CID 71372132
methyl 8-trimethylsilyloxyhexadecanoate
CID 14454572
methyl 12-trimethylsilyloxyoctadecanoate
CID 604384
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893
methyl 21-methyldocosanoate
CID 14178788
methyl (E,10S,13S)-10,13-bis(trimethylsilyloxy)icos-11-enoate
CID 10006194
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl 4-methyltetradecanedioate
CID 87116988

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate?
The IUPAC name of methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate (CID 162911043) is methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate.
What is the SMILES notation for methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate?
The canonical SMILES for methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate is COC(=O)CCCC[C@H](O[Si](C)(C)C)[C@H](CCCCCCCC[C@H](C)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate?
The InChIKey is VZFQQOXLVSMGOB-GSDHBNRESA-N. The full InChI is InChI=1S/C27H60O5Si3/c1-24(30-33(3,4)5)20-16-14-12-13-15-17-21-25(31-34(6,7)8)26(32-35(9,10)11)22-18-19-23-27(28)29-2/h24-26H,12-23H2,1-11H3/t24-,25-,26-/m0/s1.
What are the key properties of methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate?
methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate has a molecular weight of 549.03 g/mol, XLogP of 8.52, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate is sourced from PubChem (CID 162911043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).