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

C33H57O20+ — CID 163124891

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

2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163124891) has the molecular formula C33H57O20+ and a molecular weight of 773.80 g/mol. Its IUPAC name is 2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163124891
• Molecular Formula: C33H57O20+
• Molecular Weight: 773.80 g/mol
• Exact Mass: 773.34
• IUPAC Name: 2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1OC(OCC2OC(OCC3OC(OC4CC5C(O)CC(O)CC5[OH+]C4C4CCC(O)CC4)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C33H56O20/c34-8-18-21(38)24(41)27(44)31(51-18)47-9-19-22(39)25(42)28(45)32(52-19)48-10-20-23(40)26(43)29(46)33(53-20)50-17-7-14-15(37)5-13(36)6-16(14)49-30(17)11-1-3-12(35)4-2-11/h11-46H,1-10H2/p+1
• InChIKey: CRUIEEBHYHNKDI-UHFFFAOYSA-O
• XLogP: -6.83
• TPSA: 331.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.80
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of 2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163124891) is 2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(OCC2OC(OCC3OC(OC4CC5C(O)CC(O)CC5[OH+]C4C4CCC(O)CC4)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O.

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

The InChIKey is CRUIEEBHYHNKDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H56O20/c34-8-18-21(38)24(41)27(44)31(51-18)47-9-19-22(39)25(42)28(45)32(52-19)48-10-20-23(40)26(43)29(46)33(53-20)50-17-7-14-15(37)5-13(36)6-16(14)49-30(17)11-1-3-12(35)4-2-11/h11-46H,1-10H2/p+1.

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

2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 773.80 g/mol, XLogP of -6.83, 10 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[6-[[5,7-dihydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163124891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).