2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid

C24H24O14 — CID 118970688

About 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid

2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid (PubChem CID 118970688) has the molecular formula C24H24O14 and a molecular weight of 536.44 g/mol. Its IUPAC name is 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid
• PubChem CID: 118970688
• Molecular Formula: C24H24O14
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid
• SMILES: COc1c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)cc(OCC(=O)O)c2c1=O
• InChI: InChI=1S/C24H24O14/c1-34-23-19(31)17-13(35-8-16(28)29)5-10(36-24-21(33)20(32)18(30)15(7-25)38-24)6-14(17)37-22(23)9-2-3-11(26)12(27)4-9/h2-6,15,18,20-21,24-27,30,32-33H,7-8H2,1H3,(H,28,29)/t15?,18-,20?,21+,24-/m1/s1
• InChIKey: SMFSAURWZMPOSR-AKVAFAHTSA-N
• XLogP: -0.48
• TPSA: 225.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid?

The IUPAC name of 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid (CID 118970688) is 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid.

What is the SMILES notation for 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid?

The canonical SMILES for 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid is COc1c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)[C@@H]3O)cc(OCC(=O)O)c2c1=O.

What is the InChIKey of 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid?

The InChIKey is SMFSAURWZMPOSR-AKVAFAHTSA-N. The full InChI is InChI=1S/C24H24O14/c1-34-23-19(31)17-13(35-8-16(28)29)5-10(36-24-21(33)20(32)18(30)15(7-25)38-24)6-14(17)37-22(23)9-2-3-11(26)12(27)4-9/h2-6,15,18,20-21,24-27,30,32-33H,7-8H2,1H3,(H,28,29)/t15?,18-,20?,21+,24-/m1/s1.

What are the key properties of 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid?

2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid has a molecular weight of 536.44 g/mol, XLogP of -0.48, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydroxyphenyl)-3-methoxy-4-oxo-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-yl]oxyacetic acid is sourced from PubChem (CID 118970688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).