2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

C26H45O16+ — CID 163130515

About 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (PubChem CID 163130515) has the molecular formula C26H45O16+ and a molecular weight of 613.63 g/mol. Its IUPAC name is 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• PubChem CID: 163130515
• Molecular Formula: C26H45O16+
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.27
• IUPAC Name: 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• SMILES: OC1CC(O)C2CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C3CC(O)C(O)C(O)C3)[OH+]C2C1
• InChI: InChI=1S/C26H44O16/c27-9-3-11(28)10-5-16(24(40-15(10)4-9)8-1-12(29)18(32)13(30)2-8)41-26-23(37)21(35)20(34)17(42-26)7-39-25-22(36)19(33)14(31)6-38-25/h8-37H,1-7H2/p+1
• InChIKey: SWUNWHABLANAFV-UHFFFAOYSA-O
• XLogP: -6.07
• TPSA: 272.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	-6.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

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-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol?

The IUPAC name of 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol (CID 163130515) is 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol.

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

The canonical SMILES for 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is OC1CC(O)C2CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C(C3CC(O)C(O)C(O)C3)[OH+]C2C1.

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

The InChIKey is SWUNWHABLANAFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H44O16/c27-9-3-11(28)10-5-16(24(40-15(10)4-9)8-1-12(29)18(32)13(30)2-8)41-26-23(37)21(35)20(34)17(42-26)7-39-25-22(36)19(33)14(31)6-38-25/h8-37H,1-7H2/p+1.

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

2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol has a molecular weight of 613.63 g/mol, XLogP of -6.07, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,7-dihydroxy-2-(3,4,5-trihydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 163130515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).