2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one

C22H24O13 — CID 162906547

About 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one

2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one (PubChem CID 162906547) has the molecular formula C22H24O13 and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one
• PubChem CID: 162906547
• Molecular Formula: C22H24O13
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.12
• IUPAC Name: 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one
• SMILES: Cc1c(O)cc2c(c1O)C(=O)C(O)C(c1cc(O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c1)O2
• InChI: InChI=1S/C22H24O13/c1-6-8(24)4-10-13(14(6)26)17(29)19(31)21(33-10)7-2-9(25)15(27)11(3-7)34-22-20(32)18(30)16(28)12(5-23)35-22/h2-4,12,16,18-28,30-32H,5H2,1H3
• InChIKey: AWYLNDFFTMTJHQ-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 226.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one?

The IUPAC name of 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one (CID 162906547) is 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one.

What is the SMILES notation for 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one?

The canonical SMILES for 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one is Cc1c(O)cc2c(c1O)C(=O)C(O)C(c1cc(O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c1)O2.

What is the InChIKey of 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one?

The InChIKey is AWYLNDFFTMTJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O13/c1-6-8(24)4-10-13(14(6)26)17(29)19(31)21(33-10)7-2-9(25)15(27)11(3-7)34-22-20(32)18(30)16(28)12(5-23)35-22/h2-4,12,16,18-28,30-32H,5H2,1H3.

What are the key properties of 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one?

2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one has a molecular weight of 496.42 g/mol, XLogP of -1.33, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162906547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).