5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid

C21H30O11 — CID 162987644

About 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid

5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 162987644) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
• PubChem CID: 162987644
• Molecular Formula: C21H30O11
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.18
• IUPAC Name: 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
• SMILES: CC(C=CC1(O)C2(C)CC(OC3OC(CO)C(O)C(O)C3O)CC1(C)C(=O)O2)=CC(=O)O
• InChI: InChI=1S/C21H30O11/c1-10(6-13(23)24)4-5-21(29)19(2)7-11(8-20(21,3)32-18(19)28)30-17-16(27)15(26)14(25)12(9-22)31-17/h4-6,11-12,14-17,22,25-27,29H,7-9H2,1-3H3,(H,23,24)
• InChIKey: BJDUPNIPMKDXBF-UHFFFAOYSA-N
• XLogP: -1.39
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?

The IUPAC name of 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid (CID 162987644) is 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid.

What is the SMILES notation for 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?

The canonical SMILES for 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid is CC(C=CC1(O)C2(C)CC(OC3OC(CO)C(O)C(O)C3O)CC1(C)C(=O)O2)=CC(=O)O.

What is the InChIKey of 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?

The InChIKey is BJDUPNIPMKDXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O11/c1-10(6-13(23)24)4-5-21(29)19(2)7-11(8-20(21,3)32-18(19)28)30-17-16(27)15(26)14(25)12(9-22)31-17/h4-6,11-12,14-17,22,25-27,29H,7-9H2,1-3H3,(H,23,24).

What are the key properties of 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid?

5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 458.46 g/mol, XLogP of -1.39, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-hydroxy-1,5-dimethyl-7-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 162987644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).