(2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride

C20H19ClO10 — CID 24721044

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

(2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride (PubChem CID 24721044) has the molecular formula C20H19ClO10 and a molecular weight of 454.82 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride
• PubChem CID: 24721044
• Molecular Formula: C20H19ClO10
• Molecular Weight: 454.82 g/mol
• Exact Mass: 454.07
• IUPAC Name: (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride
• SMILES: Oc1cc(O)c2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-]
• InChI: InChI=1S/C20H18O10.ClH/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8;/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24);1H/t14-,17-,18+,20+;/m1./s1
• InChIKey: ORTBMTXABUAMJS-VGEDXCMYSA-N
• XLogP: -1.97
• TPSA: 171.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.82
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride?

The IUPAC name of (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride (CID 24721044) is (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride.

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

The canonical SMILES for (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride is Oc1cc(O)c2cc(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)c(-c3ccc(O)c(O)c3)[o+]c2c1.[Cl-].

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

The InChIKey is ORTBMTXABUAMJS-VGEDXCMYSA-N. The full InChI is InChI=1S/C20H18O10.ClH/c21-9-4-12(23)10-6-16(30-20-18(27)17(26)14(25)7-28-20)19(29-15(10)5-9)8-1-2-11(22)13(24)3-8;/h1-6,14,17-18,20,25-27H,7H2,(H3-,21,22,23,24);1H/t14-,17-,18+,20+;/m1./s1.

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

(2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride has a molecular weight of 454.82 g/mol, XLogP of -1.97, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol chloride is sourced from PubChem (CID 24721044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).