dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate

C32H40N2O8 — CID 100949582

About dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate

dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate (PubChem CID 100949582) has the molecular formula C32H40N2O8 and a molecular weight of 580.68 g/mol. Its IUPAC name is dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
• PubChem CID: 100949582
• Molecular Formula: C32H40N2O8
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.28
• IUPAC Name: dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
• SMILES: COC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc3c2-c2c(cccc2CC(NC(=O)OC(C)(C)C)(C(=O)OC)C3)C1
• InChI: InChI=1S/C32H40N2O8/c1-29(2,3)41-27(37)33-31(25(35)39-7)15-19-11-9-13-21-17-32(26(36)40-8,34-28(38)42-30(4,5)6)18-22-14-10-12-20(16-31)24(22)23(19)21/h9-14H,15-18H2,1-8H3,(H,33,37)(H,34,38)
• InChIKey: XYDXYQCUZVNHEY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate?

The IUPAC name of dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate (CID 100949582) is dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate.

What is the SMILES notation for dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate?

The canonical SMILES for dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc3c2-c2c(cccc2CC(NC(=O)OC(C)(C)C)(C(=O)OC)C3)C1.

What is the InChIKey of dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate?

The InChIKey is XYDXYQCUZVNHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O8/c1-29(2,3)41-27(37)33-31(25(35)39-7)15-19-11-9-13-21-17-32(26(36)40-8,34-28(38)42-30(4,5)6)18-22-14-10-12-20(16-31)24(22)23(19)21/h9-14H,15-18H2,1-8H3,(H,33,37)(H,34,38).

What are the key properties of dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate?

dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate has a molecular weight of 580.68 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate is sourced from PubChem (CID 100949582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).