[1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate

C31H38O8 — CID 171329299

About [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate

[1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate (PubChem CID 171329299) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate.

Molecular Properties

• Compound Name: [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
• PubChem CID: 171329299
• Molecular Formula: C31H38O8
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.26
• IUPAC Name: [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate
• SMILES: CC(=O)OC1C(CO)=CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C13)C2(C)C
• InChI: InChI=1S/C31H38O8/c1-17-14-24-23(30(24,5)6)13-12-22(16-32)27(37-19(3)33)25-26(38-29(36)21-10-8-7-9-11-21)18(2)15-31(25,28(17)35)39-20(4)34/h7-12,14,18,23-27,32H,13,15-16H2,1-6H3
• InChIKey: YLLBXYRNXBAADG-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate?

The IUPAC name of [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate (CID 171329299) is [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate.

What is the SMILES notation for [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate?

The canonical SMILES for [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate is CC(=O)OC1C(CO)=CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C13)C2(C)C.

What is the InChIKey of [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate?

The InChIKey is YLLBXYRNXBAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O8/c1-17-14-24-23(30(24,5)6)13-12-22(16-32)27(37-19(3)33)25-26(38-29(36)21-10-8-7-9-11-21)18(2)15-31(25,28(17)35)39-20(4)34/h7-12,14,18,23-27,32H,13,15-16H2,1-6H3.

What are the key properties of [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate?

[1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate has a molecular weight of 538.64 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1,11-diacetyloxy-10-(hydroxymethyl)-3,6,6,14-tetramethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate is sourced from PubChem (CID 171329299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).