(10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C29H19ClO9 — CID 125122087

About (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 125122087) has the molecular formula C29H19ClO9 and a molecular weight of 546.92 g/mol. Its IUPAC name is (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 125122087
• Molecular Formula: C29H19ClO9
• Molecular Weight: 546.92 g/mol
• Exact Mass: 546.07
• IUPAC Name: (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2coc3ccc(Cl)cc3c2=O)cc1OC
• InChI: InChI=1S/C29H19ClO9/c1-35-21-5-3-13(7-22(21)36-2)17-11-38-29-25-15(9-24(32)39-23(25)10-19(31)26(29)28(17)34)18-12-37-20-6-4-14(30)8-16(20)27(18)33/h3-8,10-12,15,31H,9H2,1-2H3/t15-/m0/s1
• InChIKey: CYOZNVDGDVQMSZ-HNNXBMFYSA-N
• XLogP: 5.38
• TPSA: 125.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.92
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 125122087) is (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2coc3ccc(Cl)cc3c2=O)cc1OC.

What is the InChIKey of (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is CYOZNVDGDVQMSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H19ClO9/c1-35-21-5-3-13(7-22(21)36-2)17-11-38-29-25-15(9-24(32)39-23(25)10-19(31)26(29)28(17)34)18-12-37-20-6-4-14(30)8-16(20)27(18)33/h3-8,10-12,15,31H,9H2,1-2H3/t15-/m0/s1.

What are the key properties of (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 546.92 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 125122087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).