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

C34H64O10 — CID 138234236

IUPAC[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C34H64O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(37)43-27(25-41-29(36)22-4-2)26-42-34-33(40)32(39)31(38)28(24-35)44-34/h27-28,31-35,38-40H,3-26H2,1-2H3
InChIKeyPEAHXGGXRNYGDQ-UHFFFAOYSA-N
MW632.88 g/mol
LogP5.49
Rot. Bonds28

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

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate (PubChem CID 138234236) has the molecular formula C34H64O10 and a molecular weight of 632.88 g/mol. Its IUPAC name is [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate.

Molecular Properties

Compound Name[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
PubChem CID138234236
Molecular FormulaC34H64O10
Molecular Weight632.88 g/mol
Exact Mass632.45
IUPAC Name[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C34H64O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(37)43-27(25-41-29(36)22-4-2)26-42-34-33(40)32(39)31(38)28(24-35)44-34/h27-28,31-35,38-40H,3-26H2,1-2H3
InChIKeyPEAHXGGXRNYGDQ-UHFFFAOYSA-N
XLogP5.49
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tridecanoate
CID 138242580
[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-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

Frequently Asked Questions

What is the IUPAC name of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate?
The IUPAC name of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate (CID 138234236) is [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate.
What is the SMILES notation for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate?
The canonical SMILES for [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=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] henicosanoate?
The InChIKey is PEAHXGGXRNYGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-30(37)43-27(25-41-29(36)22-4-2)26-42-34-33(40)32(39)31(38)28(24-35)44-34/h27-28,31-35,38-40H,3-26H2,1-2H3.
What are the key properties of [1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate?
[1-butanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] henicosanoate has a molecular weight of 632.88 g/mol, XLogP of 5.49, 28 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] henicosanoate is sourced from PubChem (CID 138234236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).