2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one

C21H20O11 — CID 162790268

About 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one

2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one (PubChem CID 162790268) has the molecular formula C21H20O11 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one
• PubChem CID: 162790268
• Molecular Formula: C21H20O11
• Molecular Weight: 448.38 g/mol
• Exact Mass: 448.10
• IUPAC Name: 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one
• SMILES: O=c1cc(-c2cc(O)c(O)cc2OCC2OCC(O)C(O)C2O)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C21H20O11/c22-8-1-12(25)19-13(26)5-16(32-17(19)2-8)9-3-10(23)11(24)4-15(9)31-7-18-21(29)20(28)14(27)6-30-18/h1-5,14,18,20-25,27-29H,6-7H2
• InChIKey: GEAOMABMBWRAPS-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	448.38
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one?

The IUPAC name of 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one (CID 162790268) is 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one?

The canonical SMILES for 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one is O=c1cc(-c2cc(O)c(O)cc2OCC2OCC(O)C(O)C2O)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one?

The InChIKey is GEAOMABMBWRAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O11/c22-8-1-12(25)19-13(26)5-16(32-17(19)2-8)9-3-10(23)11(24)4-15(9)31-7-18-21(29)20(28)14(27)6-30-18/h1-5,14,18,20-25,27-29H,6-7H2.

What are the key properties of 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one?

2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 448.38 g/mol, XLogP of 0.14, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dihydroxy-2-[(3,4,5-trihydroxyoxan-2-yl)methoxy]phenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162790268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).