[3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate

C40H76O8 — CID 155615890

IUPAC[3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C)C(C)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C40H76O8/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(41)45-31-35(32-46-40-39(44)38(43)33(3)34(4)47-40)48-37(42)30-28-26-24-22-19-16-14-12-10-8-6-2/h33-35,38-40,43-44H,5-32H2,1-4H3
InChIKeyLAGCKSDGJYCJSY-UHFFFAOYSA-N
MW685.04 g/mol
LogP9.74
Rot. Bonds32

About [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate

[3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate (PubChem CID 155615890) has the molecular formula C40H76O8 and a molecular weight of 685.04 g/mol. Its IUPAC name is [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate
PubChem CID155615890
Molecular FormulaC40H76O8
Molecular Weight685.04 g/mol
Exact Mass684.55
IUPAC Name[3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C)C(C)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C40H76O8/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(41)45-31-35(32-46-40-39(44)38(43)33(3)34(4)47-40)48-37(42)30-28-26-24-22-19-16-14-12-10-8-6-2/h33-35,38-40,43-44H,5-32H2,1-4H3
InChIKeyLAGCKSDGJYCJSY-UHFFFAOYSA-N
XLogP9.74
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.04
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-undecanoyloxypropyl] dodecanoate
CID 171662173
[1-heptanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 138239590
[1-decanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017509
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate (CID 155615890) is [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C)C(C)C(O)C1O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate?
The InChIKey is LAGCKSDGJYCJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76O8/c1-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(41)45-31-35(32-46-40-39(44)38(43)33(3)34(4)47-40)48-37(42)30-28-26-24-22-19-16-14-12-10-8-6-2/h33-35,38-40,43-44H,5-32H2,1-4H3.
What are the key properties of [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate?
[3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate has a molecular weight of 685.04 g/mol, XLogP of 9.74, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-2-tetradecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 155615890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).