[4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate

C34H54O6 — CID 163002388

About [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate

[4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate (PubChem CID 163002388) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate
• PubChem CID: 163002388
• Molecular Formula: C34H54O6
• Molecular Weight: 558.80 g/mol
• Exact Mass: 558.39
• IUPAC Name: [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC1C(CO)=CC2C(=O)C3(C=C(C)C(O)C13O)C(C)CC1C2C1(C)C
• InChI: InChI=1S/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-24(21-35)19-25-28-26(32(28,4)5)18-23(3)33(30(25)38)20-22(2)29(37)34(31,33)39/h19-20,23,25-26,28-29,31,35,37,39H,6-18,21H2,1-5H3
• InChIKey: CDGFXPNDSGAZPR-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.80
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate?

The IUPAC name of [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate (CID 163002388) is [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate.

What is the SMILES notation for [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate?

The canonical SMILES for [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC1C(CO)=CC2C(=O)C3(C=C(C)C(O)C13O)C(C)CC1C2C1(C)C.

What is the InChIKey of [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate?

The InChIKey is CDGFXPNDSGAZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-24(21-35)19-25-28-26(32(28,4)5)18-23(3)33(30(25)38)20-22(2)29(37)34(31,33)39/h19-20,23,25-26,28-29,31,35,37,39H,6-18,21H2,1-5H3.

What are the key properties of [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate?

[4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate has a molecular weight of 558.80 g/mol, XLogP of 6.07, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate is sourced from PubChem (CID 163002388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).