5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

C21H20O12 — CID 123208131

About 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (PubChem CID 123208131) has the molecular formula C21H20O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• PubChem CID: 123208131
• Molecular Formula: C21H20O12
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.10
• IUPAC Name: 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES: O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12
• InChI: InChI=1S/C21H20O12/c22-6-8-10(23)13(26)17(30)21(31-8)33-20-12(25)9-11(24)14(27)15(28)16(29)19(9)32-18(20)7-4-2-1-3-5-7/h1-5,8,10,13,17,21-24,26-30H,6H2/t8-,10-,13+,17-,21?/m1/s1
• InChIKey: SLPATASTOKYWNZ-SPURADHZSA-N
• XLogP: -0.54
• TPSA: 210.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	8
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': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (CID 123208131) is 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)oc2c(O)c(O)c(O)c(O)c12.

What is the InChIKey of 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

The InChIKey is SLPATASTOKYWNZ-SPURADHZSA-N. The full InChI is InChI=1S/C21H20O12/c22-6-8-10(23)13(26)17(30)21(31-8)33-20-12(25)9-11(24)14(27)15(28)16(29)19(9)32-18(20)7-4-2-1-3-5-7/h1-5,8,10,13,17,21-24,26-30H,6H2/t8-,10-,13+,17-,21?/m1/s1.

What are the key properties of 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one?

5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one has a molecular weight of 464.38 g/mol, XLogP of -0.54, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7,8-tetrahydroxy-2-phenyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 123208131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).