[(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate

C23H17Cl2N3O6 — CID 90669281

About [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate

[(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate (PubChem CID 90669281) has the molecular formula C23H17Cl2N3O6 and a molecular weight of 502.31 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate.

Molecular Properties

• Compound Name: [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate
• PubChem CID: 90669281
• Molecular Formula: C23H17Cl2N3O6
• Molecular Weight: 502.31 g/mol
• Exact Mass: 501.05
• IUPAC Name: [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate
• SMILES: [H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccccc3Cl)[C@@H](COC(=O)c3ccccc3Cl)O[C@H]12
• InChI: InChI=1S/C23H17Cl2N3O6/c24-14-7-3-1-5-12(14)21(29)31-11-16-18(33-22(30)13-6-2-4-8-15(13)25)19-20(32-16)28-10-9-17(26)27-23(28)34-19/h1-10,16,18-20,26H,11H2/b26-17+/t16-,18-,19-,20-/m1/s1
• InChIKey: OVGLTBJPMXVVDU-DUTGXAIQSA-N
• XLogP: 3.41
• TPSA: 112.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.31
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate?

The IUPAC name of [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate (CID 90669281) is [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate.

What is the SMILES notation for [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate?

The canonical SMILES for [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate is [H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccccc3Cl)[C@@H](COC(=O)c3ccccc3Cl)O[C@H]12.

What is the InChIKey of [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate?

The InChIKey is OVGLTBJPMXVVDU-DUTGXAIQSA-N. The full InChI is InChI=1S/C23H17Cl2N3O6/c24-14-7-3-1-5-12(14)21(29)31-11-16-18(33-22(30)13-6-2-4-8-15(13)25)19-20(32-16)28-10-9-17(26)27-23(28)34-19/h1-10,16,18-20,26H,11H2/b26-17+/t16-,18-,19-,20-/m1/s1.

What are the key properties of [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate?

[(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate has a molecular weight of 502.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R,6R)-5-(2-chlorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2-chlorobenzoate is sourced from PubChem (CID 90669281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).