[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate

C20H30O15 — CID 118074537

About [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate

[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate (PubChem CID 118074537) has the molecular formula C20H30O15 and a molecular weight of 510.45 g/mol. Its IUPAC name is [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
• PubChem CID: 118074537
• Molecular Formula: C20H30O15
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(O)C1OC1OC(CO)C(O)C(O)C1OC(C)=O
• InChI: InChI=1S/C20H30O15/c1-7(22)29-6-12-16(15(28)18(31-9(3)24)19(34-12)32-10(4)25)35-20-17(30-8(2)23)14(27)13(26)11(5-21)33-20/h11-21,26-28H,5-6H2,1-4H3
• InChIKey: ZDRFFNSSIARIJR-UHFFFAOYSA-N
• XLogP: -3.11
• TPSA: 213.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate (CID 118074537) is [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(O)C1OC1OC(CO)C(O)C(O)C1OC(C)=O.

What is the InChIKey of [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate?

The InChIKey is ZDRFFNSSIARIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O15/c1-7(22)29-6-12-16(15(28)18(31-9(3)24)19(34-12)32-10(4)25)35-20-17(30-8(2)23)14(27)13(26)11(5-21)33-20/h11-21,26-28H,5-6H2,1-4H3.

What are the key properties of [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate?

[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 510.45 g/mol, XLogP of -3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118074537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).