(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C33H26O10 — CID 99984111

About (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 99984111) has the molecular formula C33H26O10 and a molecular weight of 582.56 g/mol. Its IUPAC name is (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 99984111
• Molecular Formula: C33H26O10
• Molecular Weight: 582.56 g/mol
• Exact Mass: 582.15
• IUPAC Name: (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1
• InChI: InChI=1S/C33H26O10/c1-40-19-9-6-17(7-10-19)12-13-41-25-5-3-2-4-20(25)21-15-27(37)42-26-16-24(36)29-30(38)31(39)32(43-33(29)28(21)26)18-8-11-22(34)23(35)14-18/h2-11,14,16,21,34-36,39H,12-13,15H2,1H3/t21-/m0/s1
• InChIKey: HHJWNBIIERKBMK-NRFANRHFSA-N
• XLogP: 5.35
• TPSA: 155.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 99984111) is (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(CCOc2ccccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1.

What is the InChIKey of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is HHJWNBIIERKBMK-NRFANRHFSA-N. The full InChI is InChI=1S/C33H26O10/c1-40-19-9-6-17(7-10-19)12-13-41-25-5-3-2-4-20(25)21-15-27(37)42-26-16-24(36)29-30(38)31(39)32(43-33(29)28(21)26)18-8-11-22(34)23(35)14-18/h2-11,14,16,21,34-36,39H,12-13,15H2,1H3/t21-/m0/s1.

What are the key properties of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 582.56 g/mol, XLogP of 5.35, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 99984111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).