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

C22H24O11 — CID 171356992

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

1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (PubChem CID 171356992) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is 1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

Molecular Properties

• Compound Name: 1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• PubChem CID: 171356992
• Molecular Formula: C22H24O11
• Molecular Weight: 464.42 g/mol
• Exact Mass: 464.13
• IUPAC Name: 1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• SMILES: COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1
• InChI: InChI=1S/C22H24O11/c1-28-9-6-12-15(18(25)16-10(31-12)4-5-11(29-2)21(16)30-3)13(7-9)32-22-20(27)19(26)17(24)14(8-23)33-22/h4-7,14,17,19-20,22-24,26-27H,8H2,1-3H3/t14-,17-,19-,20-,22-/m0/s1
• InChIKey: PAYHXNIDUQPYRD-HRXUQERBSA-N
• XLogP: 0.15
• TPSA: 157.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.42
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one (CID 171356992) is 1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one.

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

The canonical SMILES for 1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1.

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

The InChIKey is PAYHXNIDUQPYRD-HRXUQERBSA-N. The full InChI is InChI=1S/C22H24O11/c1-28-9-6-12-15(18(25)16-10(31-12)4-5-11(29-2)21(16)30-3)13(7-9)32-22-20(27)19(26)17(24)14(8-23)33-22/h4-7,14,17,19-20,22-24,26-27H,8H2,1-3H3/t14-,17-,19-,20-,22-/m0/s1.

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

1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one has a molecular weight of 464.42 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,6-trimethoxy-8-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is sourced from PubChem (CID 171356992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).