1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C25H30O13 — CID 19104621

About 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 19104621) has the molecular formula C25H30O13 and a molecular weight of 538.50 g/mol. Its IUPAC name is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 19104621
• Molecular Formula: C25H30O13
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.17
• IUPAC Name: 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• SMILES: C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)
• InChIKey: RUIMBWGGEYKRPS-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 217.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 19104621) is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

What is the SMILES notation for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The canonical SMILES for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(OC(C)=O)C(C)Cc1ccccc1.

What is the InChIKey of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The InChIKey is RUIMBWGGEYKRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34).

What are the key properties of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 538.50 g/mol, XLogP of -0.30, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 19104621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).