5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C35H30O8 — CID 71826725

About 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 71826725) has the molecular formula C35H30O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 71826725
• Molecular Formula: C35H30O8
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.19
• IUPAC Name: 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(C2CC(=O)Oc3c(O)c(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C35H30O8/c1-19(2)21-11-9-20(10-12-21)18-41-28-15-23(13-14-26(28)40-3)24-16-29(37)43-35-30(24)34-31(32(38)33(35)39)25(36)17-27(42-34)22-7-5-4-6-8-22/h4-15,17,19,24,38-39H,16,18H2,1-3H3
• InChIKey: NLVPZYHNNHBKTN-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 71826725) is 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(C2CC(=O)Oc3c(O)c(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OCc1ccc(C(C)C)cc1.

What is the InChIKey of 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is NLVPZYHNNHBKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O8/c1-19(2)21-11-9-20(10-12-21)18-41-28-15-23(13-14-26(28)40-3)24-16-29(37)43-35-30(24)34-31(32(38)33(35)39)25(36)17-27(42-34)22-7-5-4-6-8-22/h4-15,17,19,24,38-39H,16,18H2,1-3H3.

What are the key properties of 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 578.62 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dihydroxy-10-[4-methoxy-3-[(4-propan-2-ylphenyl)methoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 71826725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).