(1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C39H54O12 — CID 91443225

About (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 91443225) has the molecular formula C39H54O12 and a molecular weight of 714.85 g/mol. Its IUPAC name is (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 91443225
• Molecular Formula: C39H54O12
• Molecular Weight: 714.85 g/mol
• Exact Mass: 714.36
• IUPAC Name: (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• SMILES: CC=CCCCCC=CCCCCC(=O)OC1[C@@H](O)[C@@]2(CCC(C)C(C)CCC=Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
• InChI: InChI=1S/C39H54O12/c1-4-5-6-7-8-9-10-11-12-13-17-24-30(40)49-32-31(41)37(26-25-28(3)27(2)20-18-19-23-29-21-15-14-16-22-29)50-33(34(42)43)38(48,35(44)45)39(32,51-37)36(46)47/h4-5,10-11,14-16,19,21-23,27-28,31-33,41,48H,6-9,12-13,17-18,20,24-26H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)/t27?,28?,31-,32?,33-,37+,38-,39+/m1/s1
• InChIKey: VQVYQJCJEVINBT-VSZRMULNSA-N
• XLogP: 5.91
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.85
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The IUPAC name of (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 91443225) is (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

What is the SMILES notation for (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The canonical SMILES for (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is CC=CCCCCC=CCCCCC(=O)OC1[C@@H](O)[C@@]2(CCC(C)C(C)CCC=Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2.

What is the InChIKey of (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The InChIKey is VQVYQJCJEVINBT-VSZRMULNSA-N. The full InChI is InChI=1S/C39H54O12/c1-4-5-6-7-8-9-10-11-12-13-17-24-30(40)49-32-31(41)37(26-25-28(3)27(2)20-18-19-23-29-21-15-14-16-22-29)50-33(34(42)43)38(48,35(44)45)39(32,51-37)36(46)47/h4-5,10-11,14-16,19,21-23,27-28,31-33,41,48H,6-9,12-13,17-18,20,24-26H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)/t27?,28?,31-,32?,33-,37+,38-,39+/m1/s1.

What are the key properties of (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

(1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 714.85 g/mol, XLogP of 5.91, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,5R,7R)-1-(3,4-dimethyl-8-phenyloct-7-enyl)-4,7-dihydroxy-6-tetradeca-6,12-dienoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 91443225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).