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

C27H50O10 — CID 138286498

IUPAC[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H50O10/c1-3-5-7-9-10-12-14-16-23(30)36-20(18-34-22(29)15-13-11-8-6-4-2)19-35-27-26(33)25(32)24(31)21(17-28)37-27/h20-21,24-28,31-33H,3-19H2,1-2H3
InChIKeyWCXPRJWFABXHNK-UHFFFAOYSA-N
MW534.69 g/mol
LogP2.76
Rot. Bonds21

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

[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate (PubChem CID 138286498) has the molecular formula C27H50O10 and a molecular weight of 534.69 g/mol. Its IUPAC name is [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate.

Molecular Properties

Compound Name[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate
PubChem CID138286498
Molecular FormulaC27H50O10
Molecular Weight534.69 g/mol
Exact Mass534.34
IUPAC Name[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H50O10/c1-3-5-7-9-10-12-14-16-23(30)36-20(18-34-22(29)15-13-11-8-6-4-2)19-35-27-26(33)25(32)24(31)21(17-28)37-27/h20-21,24-28,31-33H,3-19H2,1-2H3
InChIKeyWCXPRJWFABXHNK-UHFFFAOYSA-N
XLogP2.76
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 52.76
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

[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[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
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957
[(2R)-2-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134732588

Frequently Asked Questions

What is the IUPAC name of [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate?
The IUPAC name of [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate (CID 138286498) is [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate.
What is the SMILES notation for [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate?
The canonical SMILES for [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate is CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate?
The InChIKey is WCXPRJWFABXHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O10/c1-3-5-7-9-10-12-14-16-23(30)36-20(18-34-22(29)15-13-11-8-6-4-2)19-35-27-26(33)25(32)24(31)21(17-28)37-27/h20-21,24-28,31-33H,3-19H2,1-2H3.
What are the key properties of [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate?
[1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate has a molecular weight of 534.69 g/mol, XLogP of 2.76, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-octanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] decanoate is sourced from PubChem (CID 138286498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).