[1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate

C47H68O11 — CID 3504959

About [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate

[1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate (PubChem CID 3504959) has the molecular formula C47H68O11 and a molecular weight of 809.05 g/mol. Its IUPAC name is [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate.

Molecular Properties

• Compound Name: [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate
• PubChem CID: 3504959
• Molecular Formula: C47H68O11
• Molecular Weight: 809.05 g/mol
• Exact Mass: 808.48
• IUPAC Name: [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate
• SMILES: CCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(COC(=O)Cc3ccc(O)c(OC)c3)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCC
• InChI: InChI=1S/C47H68O11/c1-8-10-12-14-16-18-20-38(49)57-43-31(4)46(54)34(41-44(5,6)47(41,43)58-39(50)21-19-17-15-13-11-9-2)25-33(28-45(53)37(46)24-30(3)42(45)52)29-56-40(51)27-32-22-23-35(48)36(26-32)55-7/h22-26,31,34,37,41,43,48,53-54H,8-21,27-29H2,1-7H3
• InChIKey: FNUXVHZLPOXMCA-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.05
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate?

The IUPAC name of [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate (CID 3504959) is [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate.

What is the SMILES notation for [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate?

The canonical SMILES for [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate is CCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(COC(=O)Cc3ccc(O)c(OC)c3)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCCCCCCC.

What is the InChIKey of [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate?

The InChIKey is FNUXVHZLPOXMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68O11/c1-8-10-12-14-16-18-20-38(49)57-43-31(4)46(54)34(41-44(5,6)47(41,43)58-39(50)21-19-17-15-13-11-9-2)25-33(28-45(53)37(46)24-30(3)42(45)52)29-56-40(51)27-32-22-23-35(48)36(26-32)55-7/h22-26,31,34,37,41,43,48,53-54H,8-21,27-29H2,1-7H3.

What are the key properties of [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate?

[1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate has a molecular weight of 809.05 g/mol, XLogP of 8.04, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-13-nonanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] nonanoate is sourced from PubChem (CID 3504959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).