methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate

C27H27NO10 — CID 77479160

About methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate

methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate (PubChem CID 77479160) has the molecular formula C27H27NO10 and a molecular weight of 525.51 g/mol. Its IUPAC name is methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate
• PubChem CID: 77479160
• Molecular Formula: C27H27NO10
• Molecular Weight: 525.51 g/mol
• Exact Mass: 525.16
• IUPAC Name: methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate
• SMILES: COC(=O)CC1Oc2ccc(C3Oc4cc(O)cc(O)c4C(c4c(N)cc(OC)cc4OC)C3O)cc2O1
• InChI: InChI=1S/C27H27NO10/c1-33-14-9-15(28)23(19(10-14)34-2)25-24-16(30)7-13(29)8-20(24)38-27(26(25)32)12-4-5-17-18(6-12)37-22(36-17)11-21(31)35-3/h4-10,22,25-27,29-30,32H,11,28H2,1-3H3
• InChIKey: CYGIPBZSAJLJCQ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 159.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate?

The IUPAC name of methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate (CID 77479160) is methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate.

What is the SMILES notation for methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate?

The canonical SMILES for methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate is COC(=O)CC1Oc2ccc(C3Oc4cc(O)cc(O)c4C(c4c(N)cc(OC)cc4OC)C3O)cc2O1.

What is the InChIKey of methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate?

The InChIKey is CYGIPBZSAJLJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO10/c1-33-14-9-15(28)23(19(10-14)34-2)25-24-16(30)7-13(29)8-20(24)38-27(26(25)32)12-4-5-17-18(6-12)37-22(36-17)11-21(31)35-3/h4-10,22,25-27,29-30,32H,11,28H2,1-3H3.

What are the key properties of methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate?

methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate has a molecular weight of 525.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[4-(2-amino-4,6-dimethoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1,3-benzodioxol-2-yl]acetate is sourced from PubChem (CID 77479160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).