(2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol

C31H28O11 — CID 11734530

About (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol

(2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol (PubChem CID 11734530) has the molecular formula C31H28O11 and a molecular weight of 576.55 g/mol. Its IUPAC name is (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol.

Molecular Properties

• Compound Name: (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol
• PubChem CID: 11734530
• Molecular Formula: C31H28O11
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.16
• IUPAC Name: (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol
• SMILES: COc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H](c3ccc(O)c(O)c3)[C@@H](O)[C@H](c3ccc(O)cc3O)O4)C[C@@H]2O)cc1O
• InChI: InChI=1S/C31H28O11/c1-40-24-7-3-14(9-22(24)37)29-23(38)11-17-20(35)12-25-27(30(17)42-29)26(13-2-6-18(33)21(36)8-13)28(39)31(41-25)16-5-4-15(32)10-19(16)34/h2-10,12,23,26,28-29,31-39H,11H2,1H3/t23-,26-,28+,29+,31-/m0/s1
• InChIKey: GEDCRTFQWCVHGO-RRPQZRISSA-N
• XLogP: 3.59
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

The IUPAC name of (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol (CID 11734530) is (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol.

What is the SMILES notation for (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

The canonical SMILES for (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol is COc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H](c3ccc(O)c(O)c3)[C@@H](O)[C@H](c3ccc(O)cc3O)O4)C[C@@H]2O)cc1O.

What is the InChIKey of (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

The InChIKey is GEDCRTFQWCVHGO-RRPQZRISSA-N. The full InChI is InChI=1S/C31H28O11/c1-40-24-7-3-14(9-22(24)37)29-23(38)11-17-20(35)12-25-27(30(17)42-29)26(13-2-6-18(33)21(36)8-13)28(39)31(41-25)16-5-4-15(32)10-19(16)34/h2-10,12,23,26,28-29,31-39H,11H2,1H3/t23-,26-,28+,29+,31-/m0/s1.

What are the key properties of (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

(2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol has a molecular weight of 576.55 g/mol, XLogP of 3.59, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,8S,9R,10S)-8-(2,4-dihydroxyphenyl)-10-(3,4-dihydroxyphenyl)-2-(3-hydroxy-4-methoxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol is sourced from PubChem (CID 11734530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).