(6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate

C21H18O14S — CID 91189859

About (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate

(6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate (PubChem CID 91189859) has the molecular formula C21H18O14S and a molecular weight of 526.43 g/mol. Its IUPAC name is (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate
• PubChem CID: 91189859
• Molecular Formula: C21H18O14S
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.04
• IUPAC Name: (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate
• SMILES: O=C(Oc1c(O)c(O)cc2oc(-c3ccccc3)cc(=O)c12)[C@H]1OC(OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H18O14S/c22-9-6-11(8-4-2-1-3-5-8)32-12-7-10(23)14(24)18(13(9)12)33-20(28)19-16(26)15(25)17(27)21(34-19)35-36(29,30)31/h1-7,15-17,19,21,23-27H,(H,29,30,31)/t15-,16-,17+,19-,21?/m0/s1
• InChIKey: RIORJBHXJVHFFW-IFHXMIEPSA-N
• XLogP: -0.60
• TPSA: 230.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate?

The IUPAC name of (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate (CID 91189859) is (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate.

What is the SMILES notation for (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate?

The canonical SMILES for (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate is O=C(Oc1c(O)c(O)cc2oc(-c3ccccc3)cc(=O)c12)[C@H]1OC(OS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate?

The InChIKey is RIORJBHXJVHFFW-IFHXMIEPSA-N. The full InChI is InChI=1S/C21H18O14S/c22-9-6-11(8-4-2-1-3-5-8)32-12-7-10(23)14(24)18(13(9)12)33-20(28)19-16(26)15(25)17(27)21(34-19)35-36(29,30)31/h1-7,15-17,19,21,23-27H,(H,29,30,31)/t15-,16-,17+,19-,21?/m0/s1.

What are the key properties of (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate?

(6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate has a molecular weight of 526.43 g/mol, XLogP of -0.60, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6,7-dihydroxy-4-oxo-2-phenylchromen-5-yl) (2S,3S,4S,5R)-3,4,5-trihydroxy-6-sulfooxyoxane-2-carboxylate is sourced from PubChem (CID 91189859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).