[3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate

C34H36O16 — CID 162956169

About [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 162956169) has the molecular formula C34H36O16 and a molecular weight of 700.65 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 162956169
• Molecular Formula: C34H36O16
• Molecular Weight: 700.65 g/mol
• Exact Mass: 700.20
• IUPAC Name: [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(Oc2cc3c(cc2CC2COC(=O)C2Cc2ccc4c(c2)OCO4)OCO3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C34H36O16/c1-16(35)40-13-29-30(46-17(2)36)31(47-18(3)37)32(48-19(4)38)34(50-29)49-25-11-28-27(44-15-45-28)10-21(25)9-22-12-41-33(39)23(22)7-20-5-6-24-26(8-20)43-14-42-24/h5-6,8,10-11,22-23,29-32,34H,7,9,12-15H2,1-4H3
• InChIKey: OICFELUBGWDCNK-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 186.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.65
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate (CID 162956169) is [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cc3c(cc2CC2COC(=O)C2Cc2ccc4c(c2)OCO4)OCO3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is OICFELUBGWDCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O16/c1-16(35)40-13-29-30(46-17(2)36)31(47-18(3)37)32(48-19(4)38)34(50-29)49-25-11-28-27(44-15-45-28)10-21(25)9-22-12-41-33(39)23(22)7-20-5-6-24-26(8-20)43-14-42-24/h5-6,8,10-11,22-23,29-32,34H,7,9,12-15H2,1-4H3.

What are the key properties of [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 700.65 g/mol, XLogP of 2.18, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[[6-[[4-(1,3-benzodioxol-5-ylmethyl)-5-oxooxolan-3-yl]methyl]-1,3-benzodioxol-5-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162956169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).