1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

C19H18O11 — CID 162911286

About 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one

1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (PubChem CID 162911286) has the molecular formula C19H18O11 and a molecular weight of 422.34 g/mol. Its IUPAC name is 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

Molecular Properties

• Compound Name: 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• PubChem CID: 162911286
• Molecular Formula: C19H18O11
• Molecular Weight: 422.34 g/mol
• Exact Mass: 422.08
• IUPAC Name: 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• SMILES: O=c1c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)cc2oc2ccc(O)c(O)c12
• InChI: InChI=1S/C19H18O11/c20-5-11-15(24)17(26)18(27)19(30-11)29-10-4-6(21)3-9-12(10)16(25)13-8(28-9)2-1-7(22)14(13)23/h1-4,11,15,17-24,26-27H,5H2/t11-,15-,17-,18-,19+/m1/s1
• InChIKey: VPQXRORFMPZBTB-GQCSGYJFSA-N
• XLogP: -0.76
• TPSA: 190.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	422.34
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The IUPAC name of 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (CID 162911286) is 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

What is the SMILES notation for 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The canonical SMILES for 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is O=c1c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc(O)cc2oc2ccc(O)c(O)c12.

What is the InChIKey of 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

The InChIKey is VPQXRORFMPZBTB-GQCSGYJFSA-N. The full InChI is InChI=1S/C19H18O11/c20-5-11-15(24)17(26)18(27)19(30-11)29-10-4-6(21)3-9-12(10)16(25)13-8(28-9)2-1-7(22)14(13)23/h1-4,11,15,17-24,26-27H,5H2/t11-,15-,17-,18-,19+/m1/s1.

What are the key properties of 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one?

1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one has a molecular weight of 422.34 g/mol, XLogP of -0.76, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,6-trihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 162911286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).