methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate

C23H26O11 — CID 176516672

About methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate

methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate (PubChem CID 176516672) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate
• PubChem CID: 176516672
• Molecular Formula: C23H26O11
• Molecular Weight: 478.45 g/mol
• Exact Mass: 478.15
• IUPAC Name: methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate
• SMILES: C=C1C(=O)OC2C1C(OC(=O)C1(C)OC1C)C(O)/C(C(=O)OC)=C\C=C\C1(COC(C)=O)OC21
• InChI: InChI=1S/C23H26O11/c1-10-14-16(32-21(28)22(4)11(2)33-22)15(25)13(20(27)29-5)7-6-8-23(9-30-12(3)24)18(34-23)17(14)31-19(10)26/h6-8,11,14-18,25H,1,9H2,2-5H3/b8-6+,13-7+
• InChIKey: BZBNXWIJKLZMQX-NQSFVOBFSA-N
• XLogP: -0.10
• TPSA: 150.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.45
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate?

The IUPAC name of methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate (CID 176516672) is methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate.

What is the SMILES notation for methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate?

The canonical SMILES for methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate is C=C1C(=O)OC2C1C(OC(=O)C1(C)OC1C)C(O)/C(C(=O)OC)=C\C=C\C1(COC(C)=O)OC21.

What is the InChIKey of methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate?

The InChIKey is BZBNXWIJKLZMQX-NQSFVOBFSA-N. The full InChI is InChI=1S/C23H26O11/c1-10-14-16(32-21(28)22(4)11(2)33-22)15(25)13(20(27)29-5)7-6-8-23(9-30-12(3)24)18(34-23)17(14)31-19(10)26/h6-8,11,14-18,25H,1,9H2,2-5H3/b8-6+,13-7+.

What are the key properties of methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate?

methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate has a molecular weight of 478.45 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5E,7E)-4-(acetyloxymethyl)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-9-hydroxy-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-5,7-diene-8-carboxylate is sourced from PubChem (CID 176516672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).