ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate

C29H64O5Si3 — CID 138976515

IUPACethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate
SMILESCCOC(=O)CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H64O5Si3/c1-17-31-26(30)22-20-18-19-21-24(33-36(13,14)28(5,6)7)25(34-37(15,16)29(8,9)10)23-32-35(11,12)27(2,3)4/h24-25H,17-23H2,1-16H3/t24-,25+/m0/s1
InChIKeyRNZOVSTUINCIBC-LOSJGSFVSA-N
MW577.08 g/mol
LogP9.30
Rot. Bonds15

About ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate

ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate (PubChem CID 138976515) has the molecular formula C29H64O5Si3 and a molecular weight of 577.08 g/mol. Its IUPAC name is ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate.

Molecular Properties

Compound Nameethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate
PubChem CID138976515
Molecular FormulaC29H64O5Si3
Molecular Weight577.08 g/mol
Exact Mass576.41
IUPAC Nameethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate
SMILESCCOC(=O)CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H64O5Si3/c1-17-31-26(30)22-20-18-19-21-24(33-36(13,14)28(5,6)7)25(34-37(15,16)29(8,9)10)23-32-35(11,12)27(2,3)4/h24-25H,17-23H2,1-16H3/t24-,25+/m0/s1
InChIKeyRNZOVSTUINCIBC-LOSJGSFVSA-N
XLogP9.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 59.30
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 (6S,7S,16S)-6,7,16-tris(trimethylsilyloxy)heptadecanoate
CID 162911043
CID 121233888
CID 121233888
2,3-Bis[(trimethylsilyl)oxy]propyl icosanoate
CID 537899
2,3-Bis(trimethylsilyloxy)propyl hexadecanoate
CID 552033
Hexadecanoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester
CID 552917
2,3-Bis[(trimethylsilyl)oxy]propyl stearate
CID 553936
1,2-Dipalmitoyl-3-trimethylsilyl-glycerol
CID 628580
2,3-Bis[(trimethylsilyl)oxy]propyl dodecanoate
CID 628819
1,3-Dipalmitin trimethylsilyl ether
CID 632872
Trimethylsilyl 3-trimethylsilyloxydecanoate
CID 553117
Octadecanoic acid, 9,10-bis[(trimethylsilyl)oxy]-, methyl ester
CID 553462
Octadecanoic acid, 12-[(trimethylsilyl)oxy]-, methyl ester
CID 604384

Frequently Asked Questions

What is the IUPAC name of ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate?
The IUPAC name of ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate (CID 138976515) is ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate.
What is the SMILES notation for ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate?
The canonical SMILES for ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate is CCOC(=O)CCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate?
The InChIKey is RNZOVSTUINCIBC-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H64O5Si3/c1-17-31-26(30)22-20-18-19-21-24(33-36(13,14)28(5,6)7)25(34-37(15,16)29(8,9)10)23-32-35(11,12)27(2,3)4/h24-25H,17-23H2,1-16H3/t24-,25+/m0/s1.
What are the key properties of ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate?
ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate has a molecular weight of 577.08 g/mol, XLogP of 9.30, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S,8R)-7,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]nonanoate is sourced from PubChem (CID 138976515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).