2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid

C27H25NO11 — CID 136639472

About 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid

2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid (PubChem CID 136639472) has the molecular formula C27H25NO11 and a molecular weight of 539.49 g/mol. Its IUPAC name is 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid
• PubChem CID: 136639472
• Molecular Formula: C27H25NO11
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid
• SMILES: COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5/C(=N/CC(=O)O)C4O)ccc3OC2CO)ccc1O
• InChI: InChI=1S/C27H25NO11/c1-36-18-6-12(2-4-15(18)31)26-21(11-29)37-17-5-3-13(7-19(17)38-26)27-25(35)24(28-10-22(33)34)23-16(32)8-14(30)9-20(23)39-27/h2-9,21,25-27,29-32,35H,10-11H2,1H3,(H,33,34)/b28-24-
• InChIKey: AVMCVRYTWBCWBX-COOPMVRXSA-N
• XLogP: 2.05
• TPSA: 187.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid?

The IUPAC name of 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid (CID 136639472) is 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid.

What is the SMILES notation for 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid?

The canonical SMILES for 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid is COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5/C(=N/CC(=O)O)C4O)ccc3OC2CO)ccc1O.

What is the InChIKey of 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid?

The InChIKey is AVMCVRYTWBCWBX-COOPMVRXSA-N. The full InChI is InChI=1S/C27H25NO11/c1-36-18-6-12(2-4-15(18)31)26-21(11-29)37-17-5-3-13(7-19(17)38-26)27-25(35)24(28-10-22(33)34)23-16(32)8-14(30)9-20(23)39-27/h2-9,21,25-27,29-32,35H,10-11H2,1H3,(H,33,34)/b28-24-.

What are the key properties of 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid?

2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid has a molecular weight of 539.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-ylidene]amino]acetic acid is sourced from PubChem (CID 136639472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).