[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

C36H37NO11 — CID 124587019

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 124587019) has the molecular formula C36H37NO11 and a molecular weight of 659.69 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• PubChem CID: 124587019
• Molecular Formula: C36H37NO11
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.24
• IUPAC Name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1
• InChI: InChI=1S/C36H37NO11/c1-35(2,3)47-33(40)37-27(17-21-7-10-23(11-8-21)46-34(41)48-36(4,5)6)32(39)45-24-12-13-25-29(19-24)44-20-26(31(25)38)22-9-14-28-30(18-22)43-16-15-42-28/h7-14,18-20,27H,15-17H2,1-6H3,(H,37,40)/t27-/m0/s1
• InChIKey: DWOFOBQYJMNESI-MHZLTWQESA-N
• XLogP: 6.59
• TPSA: 148.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 124587019) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1.

What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The InChIKey is DWOFOBQYJMNESI-MHZLTWQESA-N. The full InChI is InChI=1S/C36H37NO11/c1-35(2,3)47-33(40)37-27(17-21-7-10-23(11-8-21)46-34(41)48-36(4,5)6)32(39)45-24-12-13-25-29(19-24)44-20-26(31(25)38)22-9-14-28-30(18-22)43-16-15-42-28/h7-14,18-20,27H,15-17H2,1-6H3,(H,37,40)/t27-/m0/s1.

What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 659.69 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 124587019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).