2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid

C25H37O17+ — CID 162804382

About 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid

2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid (PubChem CID 162804382) has the molecular formula C25H37O17+ and a molecular weight of 609.55 g/mol. Its IUPAC name is 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid
• PubChem CID: 162804382
• Molecular Formula: C25H37O17+
• Molecular Weight: 609.55 g/mol
• Exact Mass: 609.20
• IUPAC Name: 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid
• SMILES: O=C(O)C(=O)OC(=O)C(=O)OCC1OC(OC2CC3C(O)CC(O)CC3[OH+]C2C2CCC(O)C(O)C2)C(O)C(O)C1O
• InChI: InChI=1S/C25H36O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h8-20,25-32H,1-7H2,(H,33,34)/p+1
• InChIKey: XRRIRBZHHQBHTP-UHFFFAOYSA-O
• XLogP: -4.80
• TPSA: 279.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	-4.80
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid?

The IUPAC name of 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid (CID 162804382) is 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid.

What is the SMILES notation for 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid?

The canonical SMILES for 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid is O=C(O)C(=O)OC(=O)C(=O)OCC1OC(OC2CC3C(O)CC(O)CC3[OH+]C2C2CCC(O)C(O)C2)C(O)C(O)C1O.

What is the InChIKey of 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid?

The InChIKey is XRRIRBZHHQBHTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H36O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h8-20,25-32H,1-7H2,(H,33,34)/p+1.

What are the key properties of 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid?

2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid has a molecular weight of 609.55 g/mol, XLogP of -4.80, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-[[2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoacetyl]oxy-2-oxoacetic acid is sourced from PubChem (CID 162804382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).