(10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione

C30H22N2O7 — CID 125429871

About (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione

(10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione (PubChem CID 125429871) has the molecular formula C30H22N2O7 and a molecular weight of 522.51 g/mol. Its IUPAC name is (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
• PubChem CID: 125429871
• Molecular Formula: C30H22N2O7
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.14
• IUPAC Name: (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
• SMILES: COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2cccc(Oc3ncccn3)c2)cc1OC
• InChI: InChI=1S/C30H22N2O7/c1-35-23-9-7-18(14-25(23)36-2)22-16-37-29-20(28(22)34)8-10-24-27(29)21(15-26(33)39-24)17-5-3-6-19(13-17)38-30-31-11-4-12-32-30/h3-14,16,21H,15H2,1-2H3/t21-/m0/s1
• InChIKey: QHFDWUMACZMQEB-NRFANRHFSA-N
• XLogP: 5.50
• TPSA: 109.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
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 (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione?

The IUPAC name of (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione (CID 125429871) is (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione.

What is the SMILES notation for (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione?

The canonical SMILES for (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione is COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2cccc(Oc3ncccn3)c2)cc1OC.

What is the InChIKey of (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione?

The InChIKey is QHFDWUMACZMQEB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H22N2O7/c1-35-23-9-7-18(14-25(23)36-2)22-16-37-29-20(28(22)34)8-10-24-27(29)21(15-26(33)39-24)17-5-3-6-19(13-17)38-30-31-11-4-12-32-30/h3-14,16,21H,15H2,1-2H3/t21-/m0/s1.

What are the key properties of (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione?

(10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione has a molecular weight of 522.51 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-3-(3,4-dimethoxyphenyl)-10-(3-pyrimidin-2-yloxyphenyl)-9,10-dihydropyrano[2,3-f]chromene-4,8-dione is sourced from PubChem (CID 125429871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).