1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

C19H18O11 — CID 15559963

About 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one (PubChem CID 15559963) has the molecular formula C19H18O11 and a molecular weight of 422.34 g/mol. Its IUPAC name is 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one.

Molecular Properties

• Compound Name: 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
• PubChem CID: 15559963
• Molecular Formula: C19H18O11
• Molecular Weight: 422.34 g/mol
• Exact Mass: 422.08
• IUPAC Name: 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
• SMILES: O=c1c2cc(O)c(O)cc2oc2c([C@H]3O[C@H](CO)[C@H](O)C(O)[C@H]3O)c(O)cc(O)c12
• InChI: InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2/t11-,15+,16?,17-,19-/m1/s1
• InChIKey: CDYBOKJASDEORM-OOYMZIPQSA-N
• XLogP: -0.72
• TPSA: 201.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	422.34
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	8
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 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?

The IUPAC name of 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one (CID 15559963) is 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one.

What is the SMILES notation for 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?

The canonical SMILES for 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one is O=c1c2cc(O)c(O)cc2oc2c([C@H]3O[C@H](CO)[C@H](O)C(O)[C@H]3O)c(O)cc(O)c12.

What is the InChIKey of 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?

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

What are the key properties of 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?

1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one has a molecular weight of 422.34 g/mol, XLogP of -0.72, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one is sourced from PubChem (CID 15559963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).