[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

C26H24O14 — CID 92967410

About [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 92967410) has the molecular formula C26H24O14 and a molecular weight of 560.46 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 92967410
• Molecular Formula: C26H24O14
• Molecular Weight: 560.46 g/mol
• Exact Mass: 560.12
• IUPAC Name: [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C26H24O14/c27-8-16-21(35)23(37)25(40-26(38)10-5-14(31)20(34)15(32)6-10)24(39-16)18-13(30)7-12(29)17(22(18)36)19(33)9-1-3-11(28)4-2-9/h1-7,16,21,23-25,27-32,34-37H,8H2/t16-,21+,23+,24+,25-/m0/s1
• InChIKey: JLKWLPLEMBUFOD-SIRICWQGSA-N
• XLogP: 0.24
• TPSA: 254.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	0.24
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 92967410) is [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is JLKWLPLEMBUFOD-SIRICWQGSA-N. The full InChI is InChI=1S/C26H24O14/c27-8-16-21(35)23(37)25(40-26(38)10-5-14(31)20(34)15(32)6-10)24(39-16)18-13(30)7-12(29)17(22(18)36)19(33)9-1-3-11(28)4-2-9/h1-7,16,21,23-25,27-32,34-37H,8H2/t16-,21+,23+,24+,25-/m0/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate?

[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 560.46 g/mol, XLogP of 0.24, 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,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 92967410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).