2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid

C34H64O18 — CID 155886241

IUPAC2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C18H32O16.C16H32O2/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-29H,1-3H2;2-15H2,1H3,(H,17,18)
InChIKeyIPYYWJABWFHFTE-UHFFFAOYSA-N
MW760.87 g/mol
LogP-2.02
Rot. Bonds21

About 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid (PubChem CID 155886241) has the molecular formula C34H64O18 and a molecular weight of 760.87 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid.

Molecular Properties

Compound Name2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid
PubChem CID155886241
Molecular FormulaC34H64O18
Molecular Weight760.87 g/mol
Exact Mass760.41
IUPAC Name2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C18H32O16.C16H32O2/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-29H,1-3H2;2-15H2,1H3,(H,17,18)
InChIKeyIPYYWJABWFHFTE-UHFFFAOYSA-N
XLogP-2.02
TPSA305.98 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 5-2.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid?
The IUPAC name of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid (CID 155886241) is 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid.
What is the SMILES notation for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid?
The canonical SMILES for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid?
The InChIKey is IPYYWJABWFHFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O16.C16H32O2/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-29H,1-3H2;2-15H2,1H3,(H,17,18).
What are the key properties of 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid?
2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid has a molecular weight of 760.87 g/mol, XLogP of -2.02, 21 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;hexadecanoic acid is sourced from PubChem (CID 155886241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).