[6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate

C25H36O12 — CID 74105475

About [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate

[6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 74105475) has the molecular formula C25H36O12 and a molecular weight of 528.55 g/mol. Its IUPAC name is [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

• Compound Name: [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate
• PubChem CID: 74105475
• Molecular Formula: C25H36O12
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.22
• IUPAC Name: [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate
• SMILES: C=CC(C)(O)CCC=C(C)C(=O)OC1C2OC2(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O
• InChI: InChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3
• InChIKey: PRWWZXHOHQRKDQ-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 187.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The IUPAC name of [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 74105475) is [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate.

What is the SMILES notation for [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The canonical SMILES for [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(O)CCC=C(C)C(=O)OC1C2OC2(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O.

What is the InChIKey of [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The InChIKey is PRWWZXHOHQRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3.

What are the key properties of [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate?

[6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 528.55 g/mol, XLogP of -1.23, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 74105475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).