2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H37O9+ — CID 163176286

About 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163176286) has the molecular formula C21H37O9+ and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163176286
• Molecular Formula: C21H37O9+
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.24
• IUPAC Name: 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(OC2CC(O)CC3[OH+]C(C4CCC(O)CC4)CCC23)C(O)C(O)C1O
• InChI: InChI=1S/C21H36O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-16-8-12(24)7-15-13(16)5-6-14(28-15)10-1-3-11(23)4-2-10/h10-27H,1-9H2/p+1
• InChIKey: QQDSPSMMZIDLII-UHFFFAOYSA-O
• XLogP: -1.45
• TPSA: 152.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163176286) is 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OC2CC(O)CC3[OH+]C(C4CCC(O)CC4)CCC23)C(O)C(O)C1O.

What is the InChIKey of 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QQDSPSMMZIDLII-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H36O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-16-8-12(24)7-15-13(16)5-6-14(28-15)10-1-3-11(23)4-2-10/h10-27H,1-9H2/p+1.

What are the key properties of 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 433.52 g/mol, XLogP of -1.45, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163176286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).