[13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate

C32H42O8 — CID 3748772

About [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate

[13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate (PubChem CID 3748772) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate.

Molecular Properties

• Compound Name: [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
• PubChem CID: 3748772
• Molecular Formula: C32H42O8
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.29
• IUPAC Name: [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
• SMILES: CCCC=CC=CC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(COC(C)=O)=CC2C2C(C)(C)C12OC(C)=O
• InChI: InChI=1S/C32H42O8/c1-8-9-10-11-12-13-26(35)39-29-19(3)31(37)24-14-18(2)27(36)23(24)15-22(17-38-20(4)33)16-25(31)28-30(6,7)32(28,29)40-21(5)34/h10-14,16,19,23-25,28-29,37H,8-9,15,17H2,1-7H3
• InChIKey: AQNPLFNMZANJHM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	4.42
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate?

The IUPAC name of [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate (CID 3748772) is [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate.

What is the SMILES notation for [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate?

The canonical SMILES for [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate is CCCC=CC=CC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(COC(C)=O)=CC2C2C(C)(C)C12OC(C)=O.

What is the InChIKey of [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate?

The InChIKey is AQNPLFNMZANJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O8/c1-8-9-10-11-12-13-26(35)39-29-19(3)31(37)24-14-18(2)27(36)23(24)15-22(17-38-20(4)33)16-25(31)28-30(6,7)32(28,29)40-21(5)34/h10-14,16,19,23-25,28-29,37H,8-9,15,17H2,1-7H3.

What are the key properties of [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate?

[13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate has a molecular weight of 554.68 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate is sourced from PubChem (CID 3748772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).