[3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

C32H38O14 — CID 102469334

About [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

[3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 102469334) has the molecular formula C32H38O14 and a molecular weight of 646.64 g/mol. Its IUPAC name is [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

• Compound Name: [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• PubChem CID: 102469334
• Molecular Formula: C32H38O14
• Molecular Weight: 646.64 g/mol
• Exact Mass: 646.23
• IUPAC Name: [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• SMILES: CC(=O)OCC12C(OC(C)=O)C(=O)C3C(OC(C)=O)C1(OC3(C)C)C(C)C(OC(C)=O)C(OC(C)=O)C2OC(=O)c1ccccc1
• InChI: InChI=1S/C32H38O14/c1-15-24(41-17(3)34)25(42-18(4)35)28(45-29(39)21-12-10-9-11-13-21)31(14-40-16(2)33)27(44-20(6)37)23(38)22-26(43-19(5)36)32(15,31)46-30(22,7)8/h9-13,15,22,24-28H,14H2,1-8H3
• InChIKey: ISGJNKYYZCPHFR-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.64
LogP ≤ 5	1.88
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 [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The IUPAC name of [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 102469334) is [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

What is the SMILES notation for [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The canonical SMILES for [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC(=O)OCC12C(OC(C)=O)C(=O)C3C(OC(C)=O)C1(OC3(C)C)C(C)C(OC(C)=O)C(OC(C)=O)C2OC(=O)c1ccccc1.

What is the InChIKey of [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The InChIKey is ISGJNKYYZCPHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O14/c1-15-24(41-17(3)34)25(42-18(4)35)28(45-29(39)21-12-10-9-11-13-21)31(14-40-16(2)33)27(44-20(6)37)23(38)22-26(43-19(5)36)32(15,31)46-30(22,7)8/h9-13,15,22,24-28H,14H2,1-8H3.

What are the key properties of [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

[3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 646.64 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,7,12-tetraacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 102469334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).