benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate

C35H64O4Si — CID 14847011

IUPACbenzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
SMILESCCCCCCCCCCC[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C35H64O4Si/c1-8-10-12-14-15-16-17-18-22-26-31(36)28-33(39-40(6,7)35(3,4)5)32(27-23-13-11-9-2)34(37)38-29-30-24-20-19-21-25-30/h19-21,24-25,31-33,36H,8-18,22-23,26-29H2,1-7H3/t31-,32-,33-/m0/s1
InChIKeyWLTYLNJVIIEJLA-ZDCRTTOTSA-N
MW576.98 g/mol
LogP10.38
Rot. Bonds23

About benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate

benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate (PubChem CID 14847011) has the molecular formula C35H64O4Si and a molecular weight of 576.98 g/mol. Its IUPAC name is benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate.

Molecular Properties

Compound Namebenzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
PubChem CID14847011
Molecular FormulaC35H64O4Si
Molecular Weight576.98 g/mol
Exact Mass576.46
IUPAC Namebenzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate
SMILESCCCCCCCCCCC[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC)C(=O)OCc1ccccc1
InChIInChI=1S/C35H64O4Si/c1-8-10-12-14-15-16-17-18-22-26-31(36)28-33(39-40(6,7)35(3,4)5)32(27-23-13-11-9-2)34(37)38-29-30-24-20-19-21-25-30/h19-21,24-25,31-33,36H,8-18,22-23,26-29H2,1-7H3/t31-,32-,33-/m0/s1
InChIKeyWLTYLNJVIIEJLA-ZDCRTTOTSA-N
XLogP10.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.98
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl (2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-phenylmethoxyhexadecanoate
CID 58361991
benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
CID 140916959
benzyl 2-decyldodecanoate
CID 129279401
benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138977333
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-propyldecanoate
CID 175305414
benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate
CID 135013763
benzyl 2-hydroxydodecyl carbonate
CID 139815173
benzyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
CID 142613828
benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate?
The IUPAC name of benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate (CID 14847011) is benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate.
What is the SMILES notation for benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate?
The canonical SMILES for benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate is CCCCCCCCCCC[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCCC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate?
The InChIKey is WLTYLNJVIIEJLA-ZDCRTTOTSA-N. The full InChI is InChI=1S/C35H64O4Si/c1-8-10-12-14-15-16-17-18-22-26-31(36)28-33(39-40(6,7)35(3,4)5)32(27-23-13-11-9-2)34(37)38-29-30-24-20-19-21-25-30/h19-21,24-25,31-33,36H,8-18,22-23,26-29H2,1-7H3/t31-,32-,33-/m0/s1.
What are the key properties of benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate?
benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate has a molecular weight of 576.98 g/mol, XLogP of 10.38, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hexyl-5-hydroxyhexadecanoate is sourced from PubChem (CID 14847011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).