[10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate

C35H30O9 — CID 146335587

About [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate

[10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate (PubChem CID 146335587) has the molecular formula C35H30O9 and a molecular weight of 594.62 g/mol. Its IUPAC name is [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate.

Molecular Properties

• Compound Name: [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate
• PubChem CID: 146335587
• Molecular Formula: C35H30O9
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.19
• IUPAC Name: [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate
• SMILES: CC(=O)Oc1ccccc1C(=O)OC1=CCC2C3CCCC24c2c(ccc(OC(=O)c5ccccc5OC(C)=O)c2OC14)C3
• InChI: InChI=1S/C35H30O9/c1-19(36)40-26-11-5-3-9-23(26)33(38)42-28-15-13-22-18-21-8-7-17-35-25(21)14-16-29(32(35)44-31(28)30(22)35)43-34(39)24-10-4-6-12-27(24)41-20(2)37/h3-6,9-13,15-16,21,25,32H,7-8,14,17-18H2,1-2H3
• InChIKey: QBCPCXRKJCSLPX-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate?

The IUPAC name of [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate (CID 146335587) is [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate.

What is the SMILES notation for [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate?

The canonical SMILES for [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC1=CCC2C3CCCC24c2c(ccc(OC(=O)c5ccccc5OC(C)=O)c2OC14)C3.

What is the InChIKey of [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate?

The InChIKey is QBCPCXRKJCSLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O9/c1-19(36)40-26-11-5-3-9-23(26)33(38)42-28-15-13-22-18-21-8-7-17-35-25(21)14-16-29(32(35)44-31(28)30(22)35)43-34(39)24-10-4-6-12-27(24)41-20(2)37/h3-6,9-13,15-16,21,25,32H,7-8,14,17-18H2,1-2H3.

What are the key properties of [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate?

[10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate has a molecular weight of 594.62 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 146335587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).