(6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate

C28H38O15 — CID 162875944

About (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate

(6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate (PubChem CID 162875944) has the molecular formula C28H38O15 and a molecular weight of 614.60 g/mol. Its IUPAC name is (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate.

Molecular Properties

• Compound Name: (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate
• PubChem CID: 162875944
• Molecular Formula: C28H38O15
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.22
• IUPAC Name: (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate
• SMILES: C=CC(C)(O)CCC=C(C)C(=O)OC(=O)c1cc(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)ccc1O
• InChI: InChI=1S/C28H38O15/c1-4-27(3,37)9-5-6-14(2)23(35)43-24(36)16-10-15(7-8-17(16)31)40-25-21(20(33)19(32)18(11-29)41-25)42-26-22(34)28(38,12-30)13-39-26/h4,6-8,10,18-22,25-26,29-34,37-38H,1,5,9,11-13H2,2-3H3
• InChIKey: LTJBSRZVOSDZRD-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate?

The IUPAC name of (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate (CID 162875944) is (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate.

What is the SMILES notation for (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate?

The canonical SMILES for (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate is C=CC(C)(O)CCC=C(C)C(=O)OC(=O)c1cc(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)ccc1O.

What is the InChIKey of (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate?

The InChIKey is LTJBSRZVOSDZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O15/c1-4-27(3,37)9-5-6-14(2)23(35)43-24(36)16-10-15(7-8-17(16)31)40-25-21(20(33)19(32)18(11-29)41-25)42-26-22(34)28(38,12-30)13-39-26/h4,6-8,10,18-22,25-26,29-34,37-38H,1,5,9,11-13H2,2-3H3.

What are the key properties of (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate?

(6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate has a molecular weight of 614.60 g/mol, XLogP of -1.62, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6-hydroxy-2,6-dimethylocta-2,7-dienoyl) 5-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate is sourced from PubChem (CID 162875944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).