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

C30H26O11 — CID 162944279

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

(2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol (PubChem CID 162944279) has the molecular formula C30H26O11 and a molecular weight of 562.53 g/mol. Its IUPAC name is (2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol.

Molecular Properties

• Compound Name: (2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol
• PubChem CID: 162944279
• Molecular Formula: C30H26O11
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.15
• IUPAC Name: (2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol
• SMILES: Oc1ccc([C@@H]2c3c(cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@H](O)C4)O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1
• InChI: InChI=1S/C30H26O11/c31-14-3-4-15(19(34)9-14)25-26-24(40-29(27(25)39)13-2-6-18(33)22(37)8-13)11-20(35)16-10-23(38)28(41-30(16)26)12-1-5-17(32)21(36)7-12/h1-9,11,23,25,27-29,31-39H,10H2/t23-,25-,27+,28-,29-/m1/s1
• InChIKey: AMVCEZYBLCNDSF-YLCNXTAQSA-N
• XLogP: 3.29
• TPSA: 200.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	9
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,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol?

The IUPAC name of (2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol (CID 162944279) is (2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol.

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

The canonical SMILES for (2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol is Oc1ccc([C@@H]2c3c(cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@H](O)C4)O[C@H](c3ccc(O)c(O)c3)[C@H]2O)c(O)c1.

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

The InChIKey is AMVCEZYBLCNDSF-YLCNXTAQSA-N. The full InChI is InChI=1S/C30H26O11/c31-14-3-4-15(19(34)9-14)25-26-24(40-29(27(25)39)13-2-6-18(33)22(37)8-13)11-20(35)16-10-23(38)28(41-30(16)26)12-1-5-17(32)21(36)7-12/h1-9,11,23,25,27-29,31-39H,10H2/t23-,25-,27+,28-,29-/m1/s1.

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

(2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol has a molecular weight of 562.53 g/mol, XLogP of 3.29, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,8R,9S,10R)-10-(2,4-dihydroxyphenyl)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,5,9-triol is sourced from PubChem (CID 162944279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).