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

C36H68O10 — CID 138239590

IUPAC[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C36H68O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(39)45-29(27-43-31(38)24-22-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h29-30,33-37,40-42H,3-28H2,1-2H3
InChIKeyPUBNXTDOXHADFN-UHFFFAOYSA-N
MW660.93 g/mol
LogP6.27
Rot. Bonds30

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

[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate (PubChem CID 138239590) has the molecular formula C36H68O10 and a molecular weight of 660.93 g/mol. Its IUPAC name is [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate.

Molecular Properties

Compound Name[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
PubChem CID138239590
Molecular FormulaC36H68O10
Molecular Weight660.93 g/mol
Exact Mass660.48
IUPAC Name[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C36H68O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(39)45-29(27-43-31(38)24-22-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h29-30,33-37,40-42H,3-28H2,1-2H3
InChIKeyPUBNXTDOXHADFN-UHFFFAOYSA-N
XLogP6.27
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 56.27
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-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate?
The IUPAC name of [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate (CID 138239590) is [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate.
What is the SMILES notation for [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate?
The canonical SMILES for [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate?
The InChIKey is PUBNXTDOXHADFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-32(39)45-29(27-43-31(38)24-22-8-6-4-2)28-44-36-35(42)34(41)33(40)30(26-37)46-36/h29-30,33-37,40-42H,3-28H2,1-2H3.
What are the key properties of [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate?
[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate has a molecular weight of 660.93 g/mol, XLogP of 6.27, 30 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 138239590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).