3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

C28H30O13 — CID 162802848

About 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 162802848) has the molecular formula C28H30O13 and a molecular weight of 574.54 g/mol. Its IUPAC name is 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 162802848
• Molecular Formula: C28H30O13
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.17
• IUPAC Name: 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: CC(C)c1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@](O)(CO)[C@@H]1O
• InChI: InChI=1S/C28H30O13/c1-13(2)16-7-17-19(38-10-18(24(17)34)14-3-5-15(30)6-4-14)8-20(16)40-27-26(36)28(37,12-29)25(35)21(41-27)11-39-23(33)9-22(31)32/h3-8,10,13,21,25-27,29-30,35-37H,9,11-12H2,1-2H3,(H,31,32)/t21-,25-,26+,27-,28+/m0/s1
• InChIKey: KYPOZMPMPINHCC-IHQSEMGTSA-N
• XLogP: 0.86
• TPSA: 213.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid (CID 162802848) is 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is CC(C)c1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@](O)(CO)[C@@H]1O.

What is the InChIKey of 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The InChIKey is KYPOZMPMPINHCC-IHQSEMGTSA-N. The full InChI is InChI=1S/C28H30O13/c1-13(2)16-7-17-19(38-10-18(24(17)34)14-3-5-15(30)6-4-14)8-20(16)40-27-26(36)28(37,12-29)25(35)21(41-27)11-39-23(33)9-22(31)32/h3-8,10,13,21,25-27,29-30,35-37H,9,11-12H2,1-2H3,(H,31,32)/t21-,25-,26+,27-,28+/m0/s1.

What are the key properties of 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 574.54 g/mol, XLogP of 0.86, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-4-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxo-6-propan-2-ylchromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162802848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).