(2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C16H20O12 — CID 162861221

About (2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

(2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 162861221) has the molecular formula C16H20O12 and a molecular weight of 404.32 g/mol. Its IUPAC name is (2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• PubChem CID: 162861221
• Molecular Formula: C16H20O12
• Molecular Weight: 404.32 g/mol
• Exact Mass: 404.10
• IUPAC Name: (2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES: COc1cc(O)c2c(c1O)O[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O
• InChI: InChI=1S/C16H20O12/c1-25-5-2-4(18)7-10(21)14(15(24)27-13(7)9(5)20)28-16-12(23)11(22)8(19)6(3-17)26-16/h2,6,8,11-12,14-20,22-24H,3H2,1H3/t6-,8-,11+,12-,14+,15-,16+/m1/s1
• InChIKey: PQRKVWODCPXGQL-FYVACJNJSA-N
• XLogP: -2.82
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	404.32
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 162861221) is (2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is COc1cc(O)c2c(c1O)O[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=O.

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

The InChIKey is PQRKVWODCPXGQL-FYVACJNJSA-N. The full InChI is InChI=1S/C16H20O12/c1-25-5-2-4(18)7-10(21)14(15(24)27-13(7)9(5)20)28-16-12(23)11(22)8(19)6(3-17)26-16/h2,6,8,11-12,14-20,22-24H,3H2,1H3/t6-,8-,11+,12-,14+,15-,16+/m1/s1.

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

(2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 404.32 g/mol, XLogP of -2.82, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,5,8-trihydroxy-7-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162861221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).