7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one

C22H28O13 — CID 7576928

About 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one

7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one (PubChem CID 7576928) has the molecular formula C22H28O13 and a molecular weight of 500.45 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
• PubChem CID: 7576928
• Molecular Formula: C22H28O13
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.15
• IUPAC Name: 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
• SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)ccc12
• InChI: InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13+,15+,16+,17+,18-,19+,20+,21+,22-/m0/s1
• InChIKey: PRTGXBPFDYMIJH-YZAJMCDSSA-N
• XLogP: -2.90
• TPSA: 208.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one (CID 7576928) is 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one.

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

The canonical SMILES for 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)ccc12.

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

The InChIKey is PRTGXBPFDYMIJH-YZAJMCDSSA-N. The full InChI is InChI=1S/C22H28O13/c1-8-4-14(25)32-11-5-9(2-3-10(8)11)31-21-19(30)17(28)20(13(7-24)34-21)35-22-18(29)16(27)15(26)12(6-23)33-22/h2-5,12-13,15-24,26-30H,6-7H2,1H3/t12-,13+,15+,16+,17+,18-,19+,20+,21+,22-/m0/s1.

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

7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one has a molecular weight of 500.45 g/mol, XLogP of -2.90, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 7576928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).