3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C22H22O11 — CID 162955500

About 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 162955500) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 162955500
• Molecular Formula: C22H22O11
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.12
• IUPAC Name: 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES: COC1C(C)OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C1O
• InChI: InChI=1S/C22H22O11/c1-8-19(30-2)17(28)18(29)22(31-8)33-21-16(27)15-13(26)6-10(23)7-14(15)32-20(21)9-3-4-11(24)12(25)5-9/h3-8,17-19,22-26,28-29H,1-2H3
• InChIKey: LXABZSKCHVZYGU-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 179.28 Ų
• H-Bond Donors: 6
• 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	1.14
H-Bond Donors ≤ 5	6
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 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The IUPAC name of 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 162955500) is 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The canonical SMILES for 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is COC1C(C)OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C1O.

What is the InChIKey of 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The InChIKey is LXABZSKCHVZYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O11/c1-8-19(30-2)17(28)18(29)22(31-8)33-21-16(27)15-13(26)6-10(23)7-14(15)32-20(21)9-3-4-11(24)12(25)5-9/h3-8,17-19,22-26,28-29H,1-2H3.

What are the key properties of 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 462.41 g/mol, XLogP of 1.14, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162955500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).