[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate

C28H24O16 — CID 102316677

About [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 102316677) has the molecular formula C28H24O16 and a molecular weight of 616.48 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 102316677
• Molecular Formula: C28H24O16
• Molecular Weight: 616.48 g/mol
• Exact Mass: 616.11
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@H]1[C@H](Oc2cc3c(O)cc(=O)cc-3oc2-c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C28H24O16/c29-8-20-23(38)24(39)26(44-27(40)10-3-16(34)22(37)17(35)4-10)28(43-20)42-19-7-12-13(31)5-11(30)6-18(12)41-25(19)9-1-14(32)21(36)15(33)2-9/h1-7,20,23-24,26,28-29,31-39H,8H2/t20-,23+,24+,26-,28-/m1/s1
• InChIKey: CJTDIFUVURPIFX-JGSGXJSYSA-N
• XLogP: 0.39
• TPSA: 277.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.48
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	10
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,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate (CID 102316677) is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@H]1[C@H](Oc2cc3c(O)cc(=O)cc-3oc2-c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is CJTDIFUVURPIFX-JGSGXJSYSA-N. The full InChI is InChI=1S/C28H24O16/c29-8-20-23(38)24(39)26(44-27(40)10-3-16(34)22(37)17(35)4-10)28(43-20)42-19-7-12-13(31)5-11(30)6-18(12)41-25(19)9-1-14(32)21(36)15(33)2-9/h1-7,20,23-24,26,28-29,31-39H,8H2/t20-,23+,24+,26-,28-/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate?

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 616.48 g/mol, XLogP of 0.39, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102316677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).