3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C34H53O23+ — CID 162819057

About 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162819057) has the molecular formula C34H53O23+ and a molecular weight of 829.77 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162819057
• Molecular Formula: C34H53O23+
• Molecular Weight: 829.77 g/mol
• Exact Mass: 829.30
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: COC1CC(C2[OH+]C3CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC(O)C3CC2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(O)C1O
• InChI: InChI=1S/C34H52O23/c1-50-17-3-11(2-15(36)25(17)43)32-18(55-34-31(49)29(47)27(45)20(57-34)10-52-24(42)8-22(39)40)6-13-14(35)4-12(5-16(13)54-32)53-33-30(48)28(46)26(44)19(56-33)9-51-23(41)7-21(37)38/h11-20,25-36,43-49H,2-10H2,1H3,(H,37,38)(H,39,40)/p+1/t11?,12?,13?,14?,15?,16?,17?,18?,19-,20-,25?,26-,27-,28+,29+,30-,31-,32?,33-,34-/m1/s1
• InChIKey: BRQMVIVQYMMEPI-FEMGUQJYSA-O
• XLogP: -6.01
• TPSA: 368.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.77
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162819057) is 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is COC1CC(C2[OH+]C3CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC(O)C3CC2O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(O)C1O.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is BRQMVIVQYMMEPI-FEMGUQJYSA-O. The full InChI is InChI=1S/C34H52O23/c1-50-17-3-11(2-15(36)25(17)43)32-18(55-34-31(49)29(47)27(45)20(57-34)10-52-24(42)8-22(39)40)6-13-14(35)4-12(5-16(13)54-32)53-33-30(48)28(46)26(44)19(56-33)9-51-23(41)7-21(37)38/h11-20,25-36,43-49H,2-10H2,1H3,(H,37,38)(H,39,40)/p+1/t11?,12?,13?,14?,15?,16?,17?,18?,19-,20-,25?,26-,27-,28+,29+,30-,31-,32?,33-,34-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 829.77 g/mol, XLogP of -6.01, 14 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6R)-6-[[3-[(2R,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxycyclohexyl)-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162819057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).