(3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C21H18O14 — CID 122647604

About (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 122647604) has the molecular formula C21H18O14 and a molecular weight of 494.36 g/mol. Its IUPAC name is (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 122647604
• Molecular Formula: C21H18O14
• Molecular Weight: 494.36 g/mol
• Exact Mass: 494.07
• IUPAC Name: (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)C1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12?,14-,15-,19?,21+/m0/s1
• InChIKey: KHVMAMXQPVHXTJ-BOZZLBAYSA-N
• XLogP: -0.74
• TPSA: 247.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.36
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 122647604) is (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KHVMAMXQPVHXTJ-BOZZLBAYSA-N. The full InChI is InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12?,14-,15-,19?,21+/m0/s1.

What are the key properties of (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 494.36 g/mol, XLogP of -0.74, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 122647604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).