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

C39H58O13 — CID 75013501

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

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-tetradecoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 75013501) has the molecular formula C39H58O13 and a molecular weight of 734.88 g/mol. Its IUPAC name is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-tetradecoxy-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)-4,7-dihydroxy-6-tetradecoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 75013501
• Molecular Formula: C39H58O13
• Molecular Weight: 734.88 g/mol
• Exact Mass: 734.39
• IUPAC Name: 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-tetradecoxy-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(OCCCCCCCCCCCCCC)C2O)C(OC(C)=O)C(C)Cc1ccccc1
• InChI: InChI=1S/C39H58O13/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-49-32-31(41)37(51-33(34(42)43)38(48,35(44)45)39(32,52-37)36(46)47)23-22-26(2)30(50-28(4)40)27(3)25-29-20-17-16-18-21-29/h16-18,20-21,27,30-33,41,48H,2,5-15,19,22-25H2,1,3-4H3,(H,42,43)(H,44,45)(H,46,47)
• InChIKey: UXKLQDCALAWFIU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.88
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-tetradecoxy-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)-4,7-dihydroxy-6-tetradecoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 75013501) is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-tetradecoxy-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)-4,7-dihydroxy-6-tetradecoxy-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)-4,7-dihydroxy-6-tetradecoxy-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(OCCCCCCCCCCCCCC)C2O)C(OC(C)=O)C(C)Cc1ccccc1.

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

The InChIKey is UXKLQDCALAWFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O13/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-49-32-31(41)37(51-33(34(42)43)38(48,35(44)45)39(32,52-37)36(46)47)23-22-26(2)30(50-28(4)40)27(3)25-29-20-17-16-18-21-29/h16-18,20-21,27,30-33,41,48H,2,5-15,19,22-25H2,1,3-4H3,(H,42,43)(H,44,45)(H,46,47).

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

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-tetradecoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 734.88 g/mol, XLogP of 5.43, 25 rotatable bonds, 5 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)-4,7-dihydroxy-6-tetradecoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 75013501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).