diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate

C35H32O5 — CID 91745904

About diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate

diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate (PubChem CID 91745904) has the molecular formula C35H32O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate
• PubChem CID: 91745904
• Molecular Formula: C35H32O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.22
• IUPAC Name: diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate
• SMILES: CCOC(=O)C(CC1c2ccccc2C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12)C(=O)OCC
• InChI: InChI=1S/C35H32O5/c1-3-38-32(36)27(33(37)39-4-2)23-31-26-19-11-12-20-28(26)34(24-15-7-5-8-16-24)29-21-13-14-22-30(29)35(31,40-34)25-17-9-6-10-18-25/h5-22,27,31H,3-4,23H2,1-2H3
• InChIKey: IBZCQDAFQDMXBJ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate?

The IUPAC name of diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate (CID 91745904) is diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate.

What is the SMILES notation for diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate?

The canonical SMILES for diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate is CCOC(=O)C(CC1c2ccccc2C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12)C(=O)OCC.

What is the InChIKey of diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate?

The InChIKey is IBZCQDAFQDMXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O5/c1-3-38-32(36)27(33(37)39-4-2)23-31-26-19-11-12-20-28(26)34(24-15-7-5-8-16-24)29-21-13-14-22-30(29)35(31,40-34)25-17-9-6-10-18-25/h5-22,27,31H,3-4,23H2,1-2H3.

What are the key properties of diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate?

diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate has a molecular weight of 532.64 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(1,9-diphenyl-16-oxatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-8-yl)methyl]propanedioate is sourced from PubChem (CID 91745904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).