[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate

C26H48O10 — CID 138242580

IUPAC[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H48O10/c1-3-5-6-7-8-9-10-11-12-13-15-22(29)35-19(17-33-21(28)14-4-2)18-34-26-25(32)24(31)23(30)20(16-27)36-26/h19-20,23-27,30-32H,3-18H2,1-2H3
InChIKeyQDJPPBSNOCWWOV-UHFFFAOYSA-N
MW520.66 g/mol
LogP2.37
Rot. Bonds20

About [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate (PubChem CID 138242580) has the molecular formula C26H48O10 and a molecular weight of 520.66 g/mol. Its IUPAC name is [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate.

Molecular Properties

Compound Name[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate
PubChem CID138242580
Molecular FormulaC26H48O10
Molecular Weight520.66 g/mol
Exact Mass520.32
IUPAC Name[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C26H48O10/c1-3-5-6-7-8-9-10-11-12-13-15-22(29)35-19(17-33-21(28)14-4-2)18-34-26-25(32)24(31)23(30)20(16-27)36-26/h19-20,23-27,30-32H,3-18H2,1-2H3
InChIKeyQDJPPBSNOCWWOV-UHFFFAOYSA-N
XLogP2.37
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138205310
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tetracosanoate
CID 138285358
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
CID 138234236
[(2R)-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 134762434
[(2S)-1-tridecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonadecanoate
CID 134758610
[1-nonanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] dodecanoate
CID 138176363
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261

Frequently Asked Questions

What is the IUPAC name of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate?
The IUPAC name of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate (CID 138242580) is [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate.
What is the SMILES notation for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate?
The canonical SMILES for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate is CCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate?
The InChIKey is QDJPPBSNOCWWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O10/c1-3-5-6-7-8-9-10-11-12-13-15-22(29)35-19(17-33-21(28)14-4-2)18-34-26-25(32)24(31)23(30)20(16-27)36-26/h19-20,23-27,30-32H,3-18H2,1-2H3.
What are the key properties of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate?
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate has a molecular weight of 520.66 g/mol, XLogP of 2.37, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate is sourced from PubChem (CID 138242580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).