[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H29NO8 — CID 2830452

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 2830452) has the molecular formula C27H29NO8 and a molecular weight of 495.53 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 2830452
• Molecular Formula: C27H29NO8
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.19
• IUPAC Name: [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: Cc1oc2cc(OC(=O)C(C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C27H29NO8/c1-15(28-26(31)36-27(3,4)5)25(30)35-18-8-9-19-21(14-18)34-16(2)23(24(19)29)17-7-10-20-22(13-17)33-12-6-11-32-20/h7-10,13-15H,6,11-12H2,1-5H3,(H,28,31)
• InChIKey: VSJKEXXDZDKRIB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 2830452) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1oc2cc(OC(=O)C(C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2.

What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is VSJKEXXDZDKRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO8/c1-15(28-26(31)36-27(3,4)5)25(30)35-18-8-9-19-21(14-18)34-16(2)23(24(19)29)17-7-10-20-22(13-17)33-12-6-11-32-20/h7-10,13-15H,6,11-12H2,1-5H3,(H,28,31).

What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 495.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 2830452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).