3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one

C22H20O12 — CID 11454351

About 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one

3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one (PubChem CID 11454351) has the molecular formula C22H20O12 and a molecular weight of 476.39 g/mol. Its IUPAC name is 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one.

Molecular Properties

• Compound Name: 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one
• PubChem CID: 11454351
• Molecular Formula: C22H20O12
• Molecular Weight: 476.39 g/mol
• Exact Mass: 476.10
• IUPAC Name: 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one
• SMILES: O=c1c2c(oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c13)-c1ccc(O)c(O)c1CO2
• InChI: InChI=1S/C22H20O12/c23-5-13-16(27)18(29)19(30)22(34-13)32-7-3-11(25)14-12(4-7)33-20-8-1-2-10(24)15(26)9(8)6-31-21(20)17(14)28/h1-4,13,16,18-19,22-27,29-30H,5-6H2/t13-,16-,18+,19-,22-/m1/s1
• InChIKey: ZBYBUYZJKQWRDO-FSFQXNNFSA-N
• XLogP: -0.35
• TPSA: 199.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.39
LogP ≤ 5	-0.35
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'}

Frequently Asked Questions

What is the IUPAC name of 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one?

The IUPAC name of 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one (CID 11454351) is 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one.

What is the SMILES notation for 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one?

The canonical SMILES for 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one is O=c1c2c(oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c13)-c1ccc(O)c(O)c1CO2.

What is the InChIKey of 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one?

The InChIKey is ZBYBUYZJKQWRDO-FSFQXNNFSA-N. The full InChI is InChI=1S/C22H20O12/c23-5-13-16(27)18(29)19(30)22(34-13)32-7-3-11(25)14-12(4-7)33-20-8-1-2-10(24)15(26)9(8)6-31-21(20)17(14)28/h1-4,13,16,18-19,22-27,29-30H,5-6H2/t13-,16-,18+,19-,22-/m1/s1.

What are the key properties of 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one?

3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one has a molecular weight of 476.39 g/mol, XLogP of -0.35, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,8-trihydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5H-isochromeno[4,3-b]chromen-7-one is sourced from PubChem (CID 11454351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).