2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one

C22H22O11 — CID 162915285

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one (PubChem CID 162915285) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
• PubChem CID: 162915285
• Molecular Formula: C22H22O11
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.12
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
• SMILES: O=c1c(O[C@H]2C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C22H22O11/c23-7-9-4-15(18(29)20(31)17(9)28)33-22-19(30)16-13(27)5-10(24)6-14(16)32-21(22)8-1-2-11(25)12(26)3-8/h1-3,5-6,9,15,17-18,20,23-29,31H,4,7H2/t9-,15-,17-,18+,20+/m0/s1
• InChIKey: CIPXOJHYPOCFSV-SFJSLMHLSA-N
• XLogP: 0.12
• TPSA: 201.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	8
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-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one (CID 162915285) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one is O=c1c(O[C@H]2C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?

The InChIKey is CIPXOJHYPOCFSV-SFJSLMHLSA-N. The full InChI is InChI=1S/C22H22O11/c23-7-9-4-15(18(29)20(31)17(9)28)33-22-19(30)16-13(27)5-10(24)6-14(16)32-21(22)8-1-2-11(25)12(26)3-8/h1-3,5-6,9,15,17-18,20,23-29,31H,4,7H2/t9-,15-,17-,18+,20+/m0/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one has a molecular weight of 462.41 g/mol, XLogP of 0.12, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1S,2S,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one is sourced from PubChem (CID 162915285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).