[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C29H38O18 — CID 134865251

About [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 134865251) has the molecular formula C29H38O18 and a molecular weight of 674.60 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 134865251
• Molecular Formula: C29H38O18
• Molecular Weight: 674.60 g/mol
• Exact Mass: 674.21
• IUPAC Name: [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: C#CCOC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C29H38O18/c1-9-10-37-28-26(43-18(7)35)25(42-17(6)34)23(21(45-28)12-39-14(3)31)47-29-27(44-19(8)36)24(41-16(5)33)22(40-15(4)32)20(46-29)11-38-13(2)30/h1,20-29H,10-12H2,2-8H3
• InChIKey: NXVPJXKDYQZVDU-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.60
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 134865251) is [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is C#CCOC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is NXVPJXKDYQZVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O18/c1-9-10-37-28-26(43-18(7)35)25(42-17(6)34)23(21(45-28)12-39-14(3)31)47-29-27(44-19(8)36)24(41-16(5)33)22(40-15(4)32)20(46-29)11-38-13(2)30/h1,20-29H,10-12H2,2-8H3.

What are the key properties of [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 674.60 g/mol, XLogP of -0.74, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-diacetyloxy-6-prop-2-ynoxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134865251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).