[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate

C36H64O13 — CID 171337261

IUPAC[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(OCC(O)C(O)CO)OC(COC(C)=O)C(OC(C)=O)C1OC(=O)CCCCCCCCC
InChIInChI=1S/C36H64O13/c1-5-7-9-11-13-14-16-18-20-22-32(43)49-35-34(48-31(42)21-19-17-15-12-10-8-6-2)33(46-27(4)39)30(25-44-26(3)38)47-36(35)45-24-29(41)28(40)23-37/h28-30,33-37,40-41H,5-25H2,1-4H3
InChIKeyMVUXOCNRLBOESA-UHFFFAOYSA-N
MW704.89 g/mol
LogP4.82
Rot. Bonds28

About [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate

[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate (PubChem CID 171337261) has the molecular formula C36H64O13 and a molecular weight of 704.89 g/mol. Its IUPAC name is [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate.

Molecular Properties

Compound Name[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
PubChem CID171337261
Molecular FormulaC36H64O13
Molecular Weight704.89 g/mol
Exact Mass704.43
IUPAC Name[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(OCC(O)C(O)CO)OC(COC(C)=O)C(OC(C)=O)C1OC(=O)CCCCCCCCC
InChIInChI=1S/C36H64O13/c1-5-7-9-11-13-14-16-18-20-22-32(43)49-35-34(48-31(42)21-19-17-15-12-10-8-6-2)33(46-27(4)39)30(25-44-26(3)38)47-36(35)45-24-29(41)28(40)23-37/h28-30,33-37,40-41H,5-25H2,1-4H3
InChIKeyMVUXOCNRLBOESA-UHFFFAOYSA-N
XLogP4.82
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.89
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126
[(2R,3R,4S,5S,6R)-3-acetyloxy-5-decanoyloxy-2-(hydroxymethyl)-6-[(2R,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] decanoate
CID 177439340
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 71474193
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
CID 177492515
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
CID 101497196
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-hexadecoxy-2-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70521523
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480
2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 11061271

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate?
The IUPAC name of [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate (CID 171337261) is [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate.
What is the SMILES notation for [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate?
The canonical SMILES for [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(OCC(O)C(O)CO)OC(COC(C)=O)C(OC(C)=O)C1OC(=O)CCCCCCCCC.
What is the InChIKey of [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate?
The InChIKey is MVUXOCNRLBOESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O13/c1-5-7-9-11-13-14-16-18-20-22-32(43)49-35-34(48-31(42)21-19-17-15-12-10-8-6-2)33(46-27(4)39)30(25-44-26(3)38)47-36(35)45-24-29(41)28(40)23-37/h28-30,33-37,40-41H,5-25H2,1-4H3.
What are the key properties of [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate?
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate has a molecular weight of 704.89 g/mol, XLogP of 4.82, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate is sourced from PubChem (CID 171337261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).