2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C22H22O13 — CID 122213617

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 122213617) has the molecular formula C22H22O13 and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 122213617
• Molecular Formula: C22H22O13
• Molecular Weight: 494.41 g/mol
• Exact Mass: 494.11
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C22H22O13/c1-32-11-5-10-13(15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7)16(28)21(11)35-22-19(31)17(29)14(26)12(6-23)34-22/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22+/m1/s1
• InChIKey: BEFLEGLDYKEXPG-XPPBISAYSA-N
• XLogP: -0.53
• TPSA: 219.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.41
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	8
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-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 122213617) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is COc1cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is BEFLEGLDYKEXPG-XPPBISAYSA-N. The full InChI is InChI=1S/C22H22O13/c1-32-11-5-10-13(15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7)16(28)21(11)35-22-19(31)17(29)14(26)12(6-23)34-22/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22+/m1/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 494.41 g/mol, XLogP of -0.53, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 122213617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).