5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one

C20H18O10 — CID 162900879

About 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one

5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one (PubChem CID 162900879) has the molecular formula C20H18O10 and a molecular weight of 418.35 g/mol. Its IUPAC name is 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one.

Molecular Properties

• Compound Name: 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
• PubChem CID: 162900879
• Molecular Formula: C20H18O10
• Molecular Weight: 418.35 g/mol
• Exact Mass: 418.09
• IUPAC Name: 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one
• SMILES: O=c1cc(-c2ccc(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)cc2)oc2cc(O)c(O)c(O)c12
• InChI: InChI=1S/C20H18O10/c21-10-5-13(30-14-6-11(22)16(24)18(26)15(10)14)8-1-3-9(4-2-8)29-20-19(27)17(25)12(23)7-28-20/h1-6,12,17,19-20,22-27H,7H2/t12-,17-,19-,20-/m0/s1
• InChIKey: AOYXNDFSASWRDG-BRUFTZQQSA-N
• XLogP: 0.39
• TPSA: 170.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.35
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one?

The IUPAC name of 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one (CID 162900879) is 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one.

What is the SMILES notation for 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one?

The canonical SMILES for 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one is O=c1cc(-c2ccc(O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)cc2)oc2cc(O)c(O)c(O)c12.

What is the InChIKey of 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one?

The InChIKey is AOYXNDFSASWRDG-BRUFTZQQSA-N. The full InChI is InChI=1S/C20H18O10/c21-10-5-13(30-14-6-11(22)16(24)18(26)15(10)14)8-1-3-9(4-2-8)29-20-19(27)17(25)12(23)7-28-20/h1-6,12,17,19-20,22-27H,7H2/t12-,17-,19-,20-/m0/s1.

What are the key properties of 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one?

5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one has a molecular weight of 418.35 g/mol, XLogP of 0.39, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7-trihydroxy-2-[4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]chromen-4-one is sourced from PubChem (CID 162900879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).