[4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C28H34O11 — CID 72799296

About [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 72799296) has the molecular formula C28H34O11 and a molecular weight of 546.57 g/mol. Its IUPAC name is [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

• Compound Name: [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• PubChem CID: 72799296
• Molecular Formula: C28H34O11
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.21
• IUPAC Name: [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES: CC(=O)OCC12C(OC(=O)c3ccccc3)C(=O)C3C(OC(C)=O)C1(OC3(C)C)C(C)CC(OC(C)=O)C2O
• InChI: InChI=1S/C28H34O11/c1-14-12-19(36-16(3)30)22(33)27(13-35-15(2)29)24(38-25(34)18-10-8-7-9-11-18)21(32)20-23(37-17(4)31)28(14,27)39-26(20,5)6/h7-11,14,19-20,22-24,33H,12-13H2,1-6H3
• InChIKey: ZIVIDPAKHDFBIX-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The IUPAC name of [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 72799296) is [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

What is the SMILES notation for [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The canonical SMILES for [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)OCC12C(OC(=O)c3ccccc3)C(=O)C3C(OC(C)=O)C1(OC3(C)C)C(C)CC(OC(C)=O)C2O.

What is the InChIKey of [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

The InChIKey is ZIVIDPAKHDFBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O11/c1-14-12-19(36-16(3)30)22(33)27(13-35-15(2)29)24(38-25(34)18-10-8-7-9-11-18)21(32)20-23(37-17(4)31)28(14,27)39-26(20,5)6/h7-11,14,19-20,22-24,33H,12-13H2,1-6H3.

What are the key properties of [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?

[4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 546.57 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 72799296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).