2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one

C21H20O12 — CID 74978437

About 2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one

2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one (PubChem CID 74978437) has the molecular formula C21H20O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one.

Molecular Properties

• Compound Name: 2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
• PubChem CID: 74978437
• Molecular Formula: C21H20O12
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.10
• IUPAC Name: 2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
• SMILES: COc1c(-c2cc(O)c(O)c(OC3OCC(O)C(O)C3O)c2)oc2cc(O)cc(O)c2c1=O
• InChI: InChI=1S/C21H20O12/c1-30-20-17(28)14-9(23)4-8(22)5-12(14)32-19(20)7-2-10(24)15(26)13(3-7)33-21-18(29)16(27)11(25)6-31-21/h2-5,11,16,18,21-27,29H,6H2,1H3
• InChIKey: QCMDBALWJYMZBK-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 199.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one?

The IUPAC name of 2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one (CID 74978437) is 2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one.

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

The canonical SMILES for 2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one is COc1c(-c2cc(O)c(O)c(OC3OCC(O)C(O)C3O)c2)oc2cc(O)cc(O)c2c1=O.

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

The InChIKey is QCMDBALWJYMZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O12/c1-30-20-17(28)14-9(23)4-8(22)5-12(14)32-19(20)7-2-10(24)15(26)13(3-7)33-21-18(29)16(27)11(25)6-31-21/h2-5,11,16,18,21-27,29H,6H2,1H3.

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

2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one has a molecular weight of 464.38 g/mol, XLogP of 0.11, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one is sourced from PubChem (CID 74978437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).