2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride

C27H31ClO17 — CID 14034148

About 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride

2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride (PubChem CID 14034148) has the molecular formula C27H31ClO17 and a molecular weight of 662.98 g/mol. Its IUPAC name is 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride.

Molecular Properties

• Compound Name: 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride
• PubChem CID: 14034148
• Molecular Formula: C27H31ClO17
• Molecular Weight: 662.98 g/mol
• Exact Mass: 662.12
• IUPAC Name: 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3cc4c(O)c(O)c(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.[Cl-]
• InChI: InChI=1S/C27H30O17.ClH/c1-7-16(31)21(36)23(38)26(41-7)40-6-15-20(35)22(37)24(39)27(44-15)43-14-4-9-13(5-12(30)19(34)17(9)32)42-25(14)8-2-10(28)18(33)11(29)3-8;/h2-5,7,15-16,20-24,26-27,31,35-39H,6H2,1H3,(H5-,28,29,30,32,33,34);1H/t7-,15+,16-,20+,21+,22-,23+,24+,26+,27?;/m0./s1
• InChIKey: PPZHVXGKCKOJFB-VLYNUYTESA-N
• XLogP: -4.35
• TPSA: 290.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.98
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride?

The IUPAC name of 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride (CID 14034148) is 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride.

What is the SMILES notation for 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride?

The canonical SMILES for 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride is C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3cc4c(O)c(O)c(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.[Cl-].

What is the InChIKey of 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride?

The InChIKey is PPZHVXGKCKOJFB-VLYNUYTESA-N. The full InChI is InChI=1S/C27H30O17.ClH/c1-7-16(31)21(36)23(38)26(41-7)40-6-15-20(35)22(37)24(39)27(44-15)43-14-4-9-13(5-12(30)19(34)17(9)32)42-25(14)8-2-10(28)18(33)11(29)3-8;/h2-5,7,15-16,20-24,26-27,31,35-39H,6H2,1H3,(H5-,28,29,30,32,33,34);1H/t7-,15+,16-,20+,21+,22-,23+,24+,26+,27?;/m0./s1.

What are the key properties of 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride?

2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride has a molecular weight of 662.98 g/mol, XLogP of -4.35, 6 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4,5-trihydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5,6,7-triol chloride is sourced from PubChem (CID 14034148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).