(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C30H33O20+ — CID 163120467

About (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163120467) has the molecular formula C30H33O20+ and a molecular weight of 713.57 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163120467
• Molecular Formula: C30H33O20+
• Molecular Weight: 713.57 g/mol
• Exact Mass: 713.16
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H32O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-27,29-34,38-42H,7-8H2,(H,35,36)(H,43,44)/p+1/t17-,20-,21+,22+,23+,24-,25?,26+,27-,29+,30-/m1/s1
• InChIKey: BIPNSMKZSZSXSL-VXURUMJHSA-O
• XLogP: -2.40
• TPSA: 332.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.57
LogP ≤ 5	-2.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163120467) is (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3[OH+]C2c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BIPNSMKZSZSXSL-VXURUMJHSA-O. The full InChI is InChI=1S/C30H32O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-27,29-34,38-42H,7-8H2,(H,35,36)(H,43,44)/p+1/t17-,20-,21+,22+,23+,24-,25?,26+,27-,29+,30-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 713.57 g/mol, XLogP of -2.40, 10 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-1-ium-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163120467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).