9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one

C22H26O11 — CID 162890113

About 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one

9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one (PubChem CID 162890113) has the molecular formula C22H26O11 and a molecular weight of 466.44 g/mol. Its IUPAC name is 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
• PubChem CID: 162890113
• Molecular Formula: C22H26O11
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.15
• IUPAC Name: 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one
• SMILES: CC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12
• InChI: InChI=1S/C22H26O11/c1-22(2,33-21-17(28)16(27)15(26)12(8-23)31-21)13(24)9-30-20-18-11(5-6-29-18)7-10-3-4-14(25)32-19(10)20/h3-7,12-13,15-17,21,23-24,26-28H,8-9H2,1-2H3/t12-,13-,15-,16+,17-,21-/m1/s1
• InChIKey: CDKAMOZNCWECGP-BUNCZLLRSA-N
• XLogP: -0.13
• TPSA: 172.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	-0.13
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 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one?

The IUPAC name of 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one (CID 162890113) is 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one.

What is the SMILES notation for 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one?

The canonical SMILES for 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one is CC(C)(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12.

What is the InChIKey of 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one?

The InChIKey is CDKAMOZNCWECGP-BUNCZLLRSA-N. The full InChI is InChI=1S/C22H26O11/c1-22(2,33-21-17(28)16(27)15(26)12(8-23)31-21)13(24)9-30-20-18-11(5-6-29-18)7-10-3-4-14(25)32-19(10)20/h3-7,12-13,15-17,21,23-24,26-28H,8-9H2,1-2H3/t12-,13-,15-,16+,17-,21-/m1/s1.

What are the key properties of 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one?

9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one has a molecular weight of 466.44 g/mol, XLogP of -0.13, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R)-2-hydroxy-3-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 162890113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).