(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride

C26H29ClO15 — CID 171666928

About (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride

(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride (PubChem CID 171666928) has the molecular formula C26H29ClO15 and a molecular weight of 616.96 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride
• PubChem CID: 171666928
• Molecular Formula: C26H29ClO15
• Molecular Weight: 616.96 g/mol
• Exact Mass: 616.12
• IUPAC Name: (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride
• SMILES: OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(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.[Cl-]
• InChI: InChI=1S/C26H28O15.ClH/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9;/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31);1H/t15-,18-,19+,20-,21+,22-,24-,25+,26+;/m0./s1
• InChIKey: BWHXEGJOYVNGQH-QGIFUFOFSA-N
• XLogP: -4.15
• TPSA: 250.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.96
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride?

The IUPAC name of (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride (CID 171666928) is (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride.

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

The canonical SMILES for (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride is OC[C@@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(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.[Cl-].

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

The InChIKey is BWHXEGJOYVNGQH-QGIFUFOFSA-N. The full InChI is InChI=1S/C26H28O15.ClH/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9;/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31);1H/t15-,18-,19+,20-,21+,22-,24-,25+,26+;/m0./s1.

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

(2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride has a molecular weight of 616.96 g/mol, XLogP of -4.15, 6 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-2-[(2S,3S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol chloride is sourced from PubChem (CID 171666928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).