[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate

C24H30O14 — CID 122219987

About [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 122219987) has the molecular formula C24H30O14 and a molecular weight of 542.49 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
• PubChem CID: 122219987
• Molecular Formula: C24H30O14
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.16
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC
• InChI: InChI=1S/C24H30O14/c1-11(25)33-10-18-20(34-12(2)26)21(35-13(3)27)22(36-14(4)28)24(37-18)38-23(29)15-8-16(30-5)19(32-7)17(9-15)31-6/h8-9,18,20-22,24H,10H2,1-7H3/t18-,20+,21+,22-,24+/m1/s1
• InChIKey: RGGFBBJZLMLQNQ-ZPKUBSPLSA-N
• XLogP: 0.95
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate (CID 122219987) is [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1OC.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate?

The InChIKey is RGGFBBJZLMLQNQ-ZPKUBSPLSA-N. The full InChI is InChI=1S/C24H30O14/c1-11(25)33-10-18-20(34-12(2)26)21(35-13(3)27)22(36-14(4)28)24(37-18)38-23(29)15-8-16(30-5)19(32-7)17(9-15)31-6/h8-9,18,20-22,24H,10H2,1-7H3/t18-,20+,21+,22-,24+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate?

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 542.49 g/mol, XLogP of 0.95, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 122219987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).