[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate

C26H22O12 — CID 101262907

About [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate (PubChem CID 101262907) has the molecular formula C26H22O12 and a molecular weight of 526.45 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate
• PubChem CID: 101262907
• Molecular Formula: C26H22O12
• Molecular Weight: 526.45 g/mol
• Exact Mass: 526.11
• IUPAC Name: [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate
• SMILES: O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O)c1ccccc1
• InChI: InChI=1S/C26H22O12/c27-9-17-21(32)23(34)25(38-26(35)10-4-2-1-3-5-10)24(37-17)18-14(30)8-16-19(22(18)33)20(31)11-6-12(28)13(29)7-15(11)36-16/h1-8,17,21,23-25,27-30,32-34H,9H2/t17-,21-,23+,24-,25-/m1/s1
• InChIKey: AVPLATUJXHPZBU-XDJYRAHMSA-N
• XLogP: 1.15
• TPSA: 207.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate (CID 101262907) is [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate is O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1c1c(O)cc2oc3cc(O)c(O)cc3c(=O)c2c1O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate?

The InChIKey is AVPLATUJXHPZBU-XDJYRAHMSA-N. The full InChI is InChI=1S/C26H22O12/c27-9-17-21(32)23(34)25(38-26(35)10-4-2-1-3-5-10)24(37-17)18-14(30)8-16-19(22(18)33)20(31)11-6-12(28)13(29)7-15(11)36-16/h1-8,17,21,23-25,27-30,32-34H,9H2/t17-,21-,23+,24-,25-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate?

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate has a molecular weight of 526.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate is sourced from PubChem (CID 101262907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).