[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate

C26H30O15 — CID 163036502

About [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 163036502) has the molecular formula C26H30O15 and a molecular weight of 582.51 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 163036502
• Molecular Formula: C26H30O15
• Molecular Weight: 582.51 g/mol
• Exact Mass: 582.16
• IUPAC Name: [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@H]1[C@@H]32
• InChI: InChI=1S/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3/t17-,18-,19+,20-,21-,22+,23-,25-,26+/m0/s1
• InChIKey: PNJMLKLECQXAHQ-WCJZEEAHSA-N
• XLogP: -0.01
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.51
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate (CID 163036502) is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)[C@H]1[C@@H]32.

What is the InChIKey of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is PNJMLKLECQXAHQ-WCJZEEAHSA-N. The full InChI is InChI=1S/C26H30O15/c1-10(27)33-7-15-6-17-20-16(24(32)39-17)8-35-25(19(15)20)41-26-23(38-14(5)31)22(37-13(4)30)21(36-12(3)29)18(40-26)9-34-11(2)28/h6,8,17-23,25-26H,7,9H2,1-5H3/t17-,18-,19+,20-,21-,22+,23-,25-,26+/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate?

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 582.51 g/mol, XLogP of -0.01, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(4S,7S,8S,11S)-6-(acetyloxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163036502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).