(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C29H21NO8 — CID 125122596

About (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 125122596) has the molecular formula C29H21NO8 and a molecular weight of 511.49 g/mol. Its IUPAC name is (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 125122596
• Molecular Formula: C29H21NO8
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.13
• IUPAC Name: (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc3ccccc3[nH]c2=O)cc1OC
• InChI: InChI=1S/C29H21NO8/c1-35-21-8-7-14(10-22(21)36-2)18-13-37-28-25-16(17-9-15-5-3-4-6-19(15)30-29(17)34)11-24(32)38-23(25)12-20(31)26(28)27(18)33/h3-10,12-13,16,31H,11H2,1-2H3,(H,30,34)/t16-/m1/s1
• InChIKey: MBOPIPXRPRPNPE-MRXNPFEDSA-N
• XLogP: 4.47
• TPSA: 128.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 125122596) is (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc3ccccc3[nH]c2=O)cc1OC.

What is the InChIKey of (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is MBOPIPXRPRPNPE-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H21NO8/c1-35-21-8-7-14(10-22(21)36-2)18-13-37-28-25-16(17-9-15-5-3-4-6-19(15)30-29(17)34)11-24(32)38-23(25)12-20(31)26(28)27(18)33/h3-10,12-13,16,31H,11H2,1-2H3,(H,30,34)/t16-/m1/s1.

What are the key properties of (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 511.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 125122596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).