(2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid

C21H18O17S2 — CID 101130951

About (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid (PubChem CID 101130951) has the molecular formula C21H18O17S2 and a molecular weight of 606.49 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid
• PubChem CID: 101130951
• Molecular Formula: C21H18O17S2
• Molecular Weight: 606.49 g/mol
• Exact Mass: 606.00
• IUPAC Name: (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C21H18O17S2/c22-9-6-11(24)15(16-13(9)10(23)7-12(34-16)8-4-2-1-3-5-8)35-21-18(38-40(31,32)33)14(25)17(37-39(28,29)30)19(36-21)20(26)27/h1-7,14,17-19,21-22,24-25H,(H,26,27)(H,28,29,30)(H,31,32,33)/t14-,17-,18+,19-,21+/m0/s1
• InChIKey: WZLDASIBOSTQPZ-SZCFVHRKSA-N
• XLogP: -0.20
• TPSA: 273.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.49
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid (CID 101130951) is (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid?

The InChIKey is WZLDASIBOSTQPZ-SZCFVHRKSA-N. The full InChI is InChI=1S/C21H18O17S2/c22-9-6-11(24)15(16-13(9)10(23)7-12(34-16)8-4-2-1-3-5-8)35-21-18(38-40(31,32)33)14(25)17(37-39(28,29)30)19(36-21)20(26)27/h1-7,14,17-19,21-22,24-25H,(H,26,27)(H,28,29,30)(H,31,32,33)/t14-,17-,18+,19-,21+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid has a molecular weight of 606.49 g/mol, XLogP of -0.20, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxy-4-hydroxy-3,5-disulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 101130951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).