(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C26H30O16 — CID 163122656

About (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 163122656) has the molecular formula C26H30O16 and a molecular weight of 598.51 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 163122656
• Molecular Formula: C26H30O16
• Molecular Weight: 598.51 g/mol
• Exact Mass: 598.15
• IUPAC Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H30O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-37H,6-7H2/t14-,17-,19+,20-,21+,22-,23?,24-,25+,26-/m1/s1
• InChIKey: CBGLLXJJDNRJRU-NJGPNSNJSA-N
• XLogP: -2.03
• TPSA: 268.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.51
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

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 (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 163122656) is (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is OC[C@H]1O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

The InChIKey is CBGLLXJJDNRJRU-NJGPNSNJSA-N. The full InChI is InChI=1S/C26H30O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-37H,6-7H2/t14-,17-,19+,20-,21+,22-,23?,24-,25+,26-/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 598.51 g/mol, XLogP of -2.03, 6 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163122656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).