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

C24H22O12 — CID 122663064

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

3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 122663064) has the molecular formula C24H22O12 and a molecular weight of 502.43 g/mol. Its IUPAC name is 3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 122663064
• Molecular Formula: C24H22O12
• Molecular Weight: 502.43 g/mol
• Exact Mass: 502.11
• IUPAC Name: 3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OCC1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17?,21-,22?,23+,24-/m1/s1
• InChIKey: MTXMHWSVSZKYBT-XQMUUECBSA-N
• XLogP: 0.37
• TPSA: 193.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.43
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid (CID 122663064) is 3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid.

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

The canonical SMILES for 3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OCC1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)C(O)[C@@H]1O.

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

The InChIKey is MTXMHWSVSZKYBT-XQMUUECBSA-N. The full InChI is InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/t17?,21-,22?,23+,24-/m1/s1.

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

3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 502.43 g/mol, XLogP of 0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(3S,5S,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 122663064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).