5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid

C21H34O10 — CID 162926230

About 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid

5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 162926230) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid
• PubChem CID: 162926230
• Molecular Formula: C21H34O10
• Molecular Weight: 446.49 g/mol
• Exact Mass: 446.22
• IUPAC Name: 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid
• SMILES: CC(C=CC1(O)C(C)(CO)CCCC1(C)OC1OC(CO)C(O)C(O)C1O)=CC(=O)O
• InChI: InChI=1S/C21H34O10/c1-12(9-14(24)25)5-8-21(29)19(2,11-23)6-4-7-20(21,3)31-18-17(28)16(27)15(26)13(10-22)30-18/h5,8-9,13,15-18,22-23,26-29H,4,6-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: SIZCVEZVMWJORX-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.49
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid?

The IUPAC name of 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid (CID 162926230) is 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid.

What is the SMILES notation for 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid?

The canonical SMILES for 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid is CC(C=CC1(O)C(C)(CO)CCCC1(C)OC1OC(CO)C(O)C(O)C1O)=CC(=O)O.

What is the InChIKey of 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid?

The InChIKey is SIZCVEZVMWJORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O10/c1-12(9-14(24)25)5-8-21(29)19(2,11-23)6-4-7-20(21,3)31-18-17(28)16(27)15(26)13(10-22)30-18/h5,8-9,13,15-18,22-23,26-29H,4,6-7,10-11H2,1-3H3,(H,24,25).

What are the key properties of 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid?

5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 446.49 g/mol, XLogP of -0.94, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-hydroxy-2-(hydroxymethyl)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 162926230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).