[5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

C16H26O13 — CID 139584603

IUPAC[5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILESCC(=O)OC1C(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1OC(C)=O
InChIInChI=1S/C16H26O13/c1-5(19)25-13-10(22)8(4-18)28-16(14(13)26-6(2)20)29-15-12(24)11(23)9(21)7(3-17)27-15/h7-18,21-24H,3-4H2,1-2H3
InChIKeyNHKVHHGYUVOTSV-UHFFFAOYSA-N
MW426.37 g/mol
LogP-4.26
Rot. Bonds6

About [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

[5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate (PubChem CID 139584603) has the molecular formula C16H26O13 and a molecular weight of 426.37 g/mol. Its IUPAC name is [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID139584603
Molecular FormulaC16H26O13
Molecular Weight426.37 g/mol
Exact Mass426.14
IUPAC Name[5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILESCC(=O)OC1C(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1OC(C)=O
InChIInChI=1S/C16H26O13/c1-5(19)25-13-10(22)8(4-18)28-16(14(13)26-6(2)20)29-15-12(24)11(23)9(21)7(3-17)27-15/h7-18,21-24H,3-4H2,1-2H3
InChIKeyNHKVHHGYUVOTSV-UHFFFAOYSA-N
XLogP-4.26
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500426.37
LogP ≤ 5-4.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The IUPAC name of [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate (CID 139584603) is [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate.
What is the SMILES notation for [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The canonical SMILES for [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate is CC(=O)OC1C(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1OC(C)=O.
What is the InChIKey of [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The InChIKey is NHKVHHGYUVOTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O13/c1-5(19)25-13-10(22)8(4-18)28-16(14(13)26-6(2)20)29-15-12(24)11(23)9(21)7(3-17)27-15/h7-18,21-24H,3-4H2,1-2H3.
What are the key properties of [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
[5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate has a molecular weight of 426.37 g/mol, XLogP of -4.26, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-3-hydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 139584603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).