[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate

C31H53O18+ — CID 163020701

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 163020701) has the molecular formula C31H53O18+ and a molecular weight of 713.75 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 163020701
• Molecular Formula: C31H53O18+
• Molecular Weight: 713.75 g/mol
• Exact Mass: 713.32
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)C(O)[C@H]2O)CC(OC)C1O
• InChI: InChI=1S/C31H52O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h12-32,34-41H,4-10H2,1-3H3/p+1/t12?,13?,14?,15?,16?,17?,18?,19?,20-,21-,22?,23-,24-,25+,26?,27-,28-,29?,30-,31-/m1/s1
• InChIKey: UHJPUMVPVZUKQO-ZGSHVXBXSA-O
• XLogP: -4.83
• TPSA: 276.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.75
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate (CID 163020701) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate is COC1CC(C2[OH+]C3CC(O)CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)C(O)[C@H]2O)CC(OC)C1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is UHJPUMVPVZUKQO-ZGSHVXBXSA-O. The full InChI is InChI=1S/C31H52O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h12-32,34-41H,4-10H2,1-3H3/p+1/t12?,13?,14?,15?,16?,17?,18?,19?,20-,21-,22?,23-,24-,25+,26?,27-,28-,29?,30-,31-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 713.75 g/mol, XLogP of -4.83, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163020701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).