2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C30H24N2O10 — CID 91638017

About 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 91638017) has the molecular formula C30H24N2O10 and a molecular weight of 572.53 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 91638017
• Molecular Formula: C30H24N2O10
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OCc1nccn1C
• InChI: InChI=1S/C30H24N2O10/c1-32-8-7-31-23(32)13-40-20-6-4-14(10-21(20)39-2)16-11-24(36)41-22-12-19(35)26-27(37)28(38)29(42-30(26)25(16)22)15-3-5-17(33)18(34)9-15/h3-10,12,16,33-35,38H,11,13H2,1-2H3
• InChIKey: LYDWVWKNPUIXJB-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 173.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 91638017) is 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OCc1nccn1C.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is LYDWVWKNPUIXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O10/c1-32-8-7-31-23(32)13-40-20-6-4-14(10-21(20)39-2)16-11-24(36)41-22-12-19(35)26-27(37)28(38)29(42-30(26)25(16)22)15-3-5-17(33)18(34)9-15/h3-10,12,16,33-35,38H,11,13H2,1-2H3.

What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 572.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 91638017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).