(10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C26H17ClO8 — CID 124880033

About (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 124880033) has the molecular formula C26H17ClO8 and a molecular weight of 492.87 g/mol. Its IUPAC name is (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 124880033
• Molecular Formula: C26H17ClO8
• Molecular Weight: 492.87 g/mol
• Exact Mass: 492.06
• IUPAC Name: (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCO2
• InChI: InChI=1S/C26H17ClO8/c1-31-19-6-13(7-20-25(19)34-11-33-20)15-8-21(29)35-18-9-17(28)23-24(30)16(10-32-26(23)22(15)18)12-2-4-14(27)5-3-12/h2-7,9-10,15,28H,8,11H2,1H3/t15-/m0/s1
• InChIKey: YSCUQLFHUXTMCU-HNNXBMFYSA-N
• XLogP: 5.00
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.87
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 124880033) is (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCO2.

What is the InChIKey of (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is YSCUQLFHUXTMCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H17ClO8/c1-31-19-6-13(7-20-25(19)34-11-33-20)15-8-21(29)35-18-9-17(28)23-24(30)16(10-32-26(23)22(15)18)12-2-4-14(27)5-3-12/h2-7,9-10,15,28H,8,11H2,1H3/t15-/m0/s1.

What are the key properties of (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 492.87 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-3-(4-chlorophenyl)-5-hydroxy-10-(7-methoxy-1,3-benzodioxol-5-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 124880033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).