[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate

C29H40O17 — CID 123634174

About [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate

[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 123634174) has the molecular formula C29H40O17 and a molecular weight of 660.62 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate
• PubChem CID: 123634174
• Molecular Formula: C29H40O17
• Molecular Weight: 660.62 g/mol
• Exact Mass: 660.23
• IUPAC Name: [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC1OC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C29H40O17/c1-12(2)27(36)38-11-21-24(41-17(7)33)25(42-18(8)34)26(43-19(9)35)29(45-21)46-28-13(3)22(39-15(5)31)23(40-16(6)32)20(44-28)10-37-14(4)30/h13,20-26,28-29H,1,10-11H2,2-9H3
• InChIKey: CVMRRIMXEVCMIL-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate?

The IUPAC name of [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate (CID 123634174) is [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1OC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate?

The InChIKey is CVMRRIMXEVCMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O17/c1-12(2)27(36)38-11-21-24(41-17(7)33)25(42-18(8)34)26(43-19(9)35)29(45-21)46-28-13(3)22(39-15(5)31)23(40-16(6)32)20(44-28)10-37-14(4)30/h13,20-26,28-29H,1,10-11H2,2-9H3.

What are the key properties of [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate?

[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 660.62 g/mol, XLogP of 0.43, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 123634174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).