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

C17H20O11 — CID 162902204

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

5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (PubChem CID 162902204) has the molecular formula C17H20O11 and a molecular weight of 400.34 g/mol. Its IUPAC name is 5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

Molecular Properties

• Compound Name: 5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• PubChem CID: 162902204
• Molecular Formula: C17H20O11
• Molecular Weight: 400.34 g/mol
• Exact Mass: 400.10
• IUPAC Name: 5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• SMILES: COc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O
• InChI: InChI=1S/C17H20O11/c1-24-14-9(20)6-3-4-8(19)27-13(6)15(25-2)16(14)28-17-12(23)11(22)10(21)7(5-18)26-17/h3-4,7,10-12,17-18,20-23H,5H2,1-2H3/t7-,10-,11+,12-,17-/m1/s1
• InChIKey: KDWWYRPEBULRGU-QMVUQAOWSA-N
• XLogP: -1.31
• TPSA: 168.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.34
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (CID 162902204) is 5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one.

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

The canonical SMILES for 5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is COc1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O.

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

The InChIKey is KDWWYRPEBULRGU-QMVUQAOWSA-N. The full InChI is InChI=1S/C17H20O11/c1-24-14-9(20)6-3-4-8(19)27-13(6)15(25-2)16(14)28-17-12(23)11(22)10(21)7(5-18)26-17/h3-4,7,10-12,17-18,20-23H,5H2,1-2H3/t7-,10-,11+,12-,17-/m1/s1.

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

5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one has a molecular weight of 400.34 g/mol, XLogP of -1.31, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6,8-dimethoxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 162902204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).