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

C32H60O10 — CID 138156017

IUPAC[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C32H60O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)41-26(23-39-25(2)34)24-40-32-31(38)30(37)29(36)27(22-33)42-32/h26-27,29-33,36-38H,3-24H2,1-2H3
InChIKeyFUSHQPOQQJADJH-UHFFFAOYSA-N
MW604.82 g/mol
LogP4.71
Rot. Bonds26

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

[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate (PubChem CID 138156017) has the molecular formula C32H60O10 and a molecular weight of 604.82 g/mol. Its IUPAC name is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
PubChem CID138156017
Molecular FormulaC32H60O10
Molecular Weight604.82 g/mol
Exact Mass604.42
IUPAC Name[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C32H60O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)41-26(23-39-25(2)34)24-40-32-31(38)30(37)29(36)27(22-33)42-32/h26-27,29-33,36-38H,3-24H2,1-2H3
InChIKeyFUSHQPOQQJADJH-UHFFFAOYSA-N
XLogP4.71
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.82
LogP ≤ 54.71
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)-1-acetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] undecanoate
CID 175679116
[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 138121670
[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tetracosanoate
CID 138212678
[1-acetyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] tricosanoate
CID 138223828
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138223361
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-henicos-11-enoate
CID 138296807
[(2R)-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] octadecanoate
CID 134720010
[2-heptadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 133018115
[(2S)-1-pentadecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 134778911
[(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
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate?
The IUPAC name of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate (CID 138156017) is [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate.
What is the SMILES notation for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate?
The canonical SMILES for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate?
The InChIKey is FUSHQPOQQJADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)41-26(23-39-25(2)34)24-40-32-31(38)30(37)29(36)27(22-33)42-32/h26-27,29-33,36-38H,3-24H2,1-2H3.
What are the key properties of [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate?
[1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate has a molecular weight of 604.82 g/mol, XLogP of 4.71, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 138156017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).