3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C31H36O20 — CID 162908272

About 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 162908272) has the molecular formula C31H36O20 and a molecular weight of 728.61 g/mol. Its IUPAC name is 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 162908272
• Molecular Formula: C31H36O20
• Molecular Weight: 728.61 g/mol
• Exact Mass: 728.18
• IUPAC Name: 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C31H36O20/c32-6-16-20(40)28(51-29-23(43)19(39)14(38)8-45-29)31(47-16)49-26-17(7-33)48-30(24(44)22(26)42)50-27-21(41)18-13(37)4-10(34)5-15(18)46-25(27)9-1-2-11(35)12(36)3-9/h1-5,14,16-17,19-20,22-24,26,28-40,42-44H,6-8H2/t14-,16-,17+,19-,20+,22+,23-,24+,26+,28+,29-,30-,31+/m0/s1
• InChIKey: AYMOCTZRRTZPKB-UDZOSCIKSA-N
• XLogP: -3.61
• TPSA: 328.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.61
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The IUPAC name of 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 162908272) is 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The canonical SMILES for 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.

What is the InChIKey of 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The InChIKey is AYMOCTZRRTZPKB-UDZOSCIKSA-N. The full InChI is InChI=1S/C31H36O20/c32-6-16-20(40)28(51-29-23(43)19(39)14(38)8-45-29)31(47-16)49-26-17(7-33)48-30(24(44)22(26)42)50-27-21(41)18-13(37)4-10(34)5-15(18)46-25(27)9-1-2-11(35)12(36)3-9/h1-5,14,16-17,19-20,22-24,26,28-40,42-44H,6-8H2/t14-,16-,17+,19-,20+,22+,23-,24+,26+,28+,29-,30-,31+/m0/s1.

What are the key properties of 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 728.61 g/mol, XLogP of -3.61, 9 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162908272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).