benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate

C41H64O5 — CID 10304806

IUPACbenzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
SMILESCCCCCCCCCCC[C@@H](C[C@H](OC1CCCCO1)[C@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H64O5/c1-3-5-7-9-10-11-12-13-20-28-37(44-33-35-24-16-14-17-25-35)32-39(46-40-30-22-23-31-43-40)38(29-21-8-6-4-2)41(42)45-34-36-26-18-15-19-27-36/h14-19,24-27,37-40H,3-13,20-23,28-34H2,1-2H3/t37-,38-,39-,40?/m0/s1
InChIKeyFKQNLHKMGWJPKZ-ZWAGVHSNSA-N
MW636.96 g/mol
LogP11.12
Rot. Bonds26

About benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate

benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate (PubChem CID 10304806) has the molecular formula C41H64O5 and a molecular weight of 636.96 g/mol. Its IUPAC name is benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate.

Molecular Properties

Compound Namebenzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
PubChem CID10304806
Molecular FormulaC41H64O5
Molecular Weight636.96 g/mol
Exact Mass636.48
IUPAC Namebenzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate
SMILESCCCCCCCCCCC[C@@H](C[C@H](OC1CCCCO1)[C@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H64O5/c1-3-5-7-9-10-11-12-13-20-28-37(44-33-35-24-16-14-17-25-35)32-39(46-40-30-22-23-31-43-40)38(29-21-8-6-4-2)41(42)45-34-36-26-18-15-19-27-36/h14-19,24-27,37-40H,3-13,20-23,28-34H2,1-2H3/t37-,38-,39-,40?/m0/s1
InChIKeyFKQNLHKMGWJPKZ-ZWAGVHSNSA-N
XLogP11.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
(3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide
CID 141044601
(5S)-5-(oxan-2-yloxy)-6-phenylmethoxyhexan-1-ol
CID 10590934
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
CID 67855716

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate?
The IUPAC name of benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate (CID 10304806) is benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate.
What is the SMILES notation for benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate?
The canonical SMILES for benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate is CCCCCCCCCCC[C@@H](C[C@H](OC1CCCCO1)[C@H](CCCCCC)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate?
The InChIKey is FKQNLHKMGWJPKZ-ZWAGVHSNSA-N. The full InChI is InChI=1S/C41H64O5/c1-3-5-7-9-10-11-12-13-20-28-37(44-33-35-24-16-14-17-25-35)32-39(46-40-30-22-23-31-43-40)38(29-21-8-6-4-2)41(42)45-34-36-26-18-15-19-27-36/h14-19,24-27,37-40H,3-13,20-23,28-34H2,1-2H3/t37-,38-,39-,40?/m0/s1.
What are the key properties of benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate?
benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate has a molecular weight of 636.96 g/mol, XLogP of 11.12, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,5S)-2-hexyl-3-(oxan-2-yloxy)-5-phenylmethoxyhexadecanoate is sourced from PubChem (CID 10304806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).