[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate

C36H56O7 — CID 25017864

About [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate

[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate (PubChem CID 25017864) has the molecular formula C36H56O7 and a molecular weight of 600.84 g/mol. Its IUPAC name is [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate.

Molecular Properties

• Compound Name: [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
• PubChem CID: 25017864
• Molecular Formula: C36H56O7
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.40
• IUPAC Name: [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C=C(COC(C)=O)CC4(O)C(=O)C(C)=CC43)C1C2(C)C
• InChI: InChI=1S/C36H56O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-30(38)43-35-21-25(3)36(41)28(31(35)33(35,5)6)20-27(23-42-26(4)37)22-34(40)29(36)19-24(2)32(34)39/h19-20,25,28-29,31,40-41H,7-18,21-23H2,1-6H3
• InChIKey: ZILWECNOKYLNED-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?

The IUPAC name of [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate (CID 25017864) is [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate.

What is the SMILES notation for [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?

The canonical SMILES for [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C=C(COC(C)=O)CC4(O)C(=O)C(C)=CC43)C1C2(C)C.

What is the InChIKey of [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?

The InChIKey is ZILWECNOKYLNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-30(38)43-35-21-25(3)36(41)28(31(35)33(35,5)6)20-27(23-42-26(4)37)22-34(40)29(36)19-24(2)32(34)39/h19-20,25,28-29,31,40-41H,7-18,21-23H2,1-6H3.

What are the key properties of [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate?

[8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate has a molecular weight of 600.84 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate is sourced from PubChem (CID 25017864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).