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

C27H28ClN3O8 — CID 90669276

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

[(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride (PubChem CID 90669276) has the molecular formula C27H28ClN3O8 and a molecular weight of 557.99 g/mol. Its IUPAC name is [(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride
• PubChem CID: 90669276
• Molecular Formula: C27H28ClN3O8
• Molecular Weight: 557.99 g/mol
• Exact Mass: 557.16
• IUPAC Name: [(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride
• SMILES: Cl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(OCC)cc3)[C@@H](COC(=O)c3ccc(OCC)cc3)O[C@H]12
• InChI: InChI=1S/C27H27N3O8.ClH/c1-3-33-18-9-5-16(6-10-18)25(31)35-15-20-22(37-26(32)17-7-11-19(12-8-17)34-4-2)23-24(36-20)30-14-13-21(28)29-27(30)38-23;/h5-14,20,22-24,28H,3-4,15H2,1-2H3;1H/b28-21+;/t20-,22-,23-,24-;/m1./s1
• InChIKey: XOONTNXECXREOA-ZMPSDGESSA-N
• XLogP: 3.32
• TPSA: 131.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.99
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride (CID 90669276) is [(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride.

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

The canonical SMILES for [(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride is Cl.[H]/N=c1\ccn2c(n1)O[C@@H]1[C@H](OC(=O)c3ccc(OCC)cc3)[C@@H](COC(=O)c3ccc(OCC)cc3)O[C@H]12.

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

The InChIKey is XOONTNXECXREOA-ZMPSDGESSA-N. The full InChI is InChI=1S/C27H27N3O8.ClH/c1-3-33-18-9-5-16(6-10-18)25(31)35-15-20-22(37-26(32)17-7-11-19(12-8-17)34-4-2)23-24(36-20)30-14-13-21(28)29-27(30)38-23;/h5-14,20,22-24,28H,3-4,15H2,1-2H3;1H/b28-21+;/t20-,22-,23-,24-;/m1./s1.

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

[(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride has a molecular weight of 557.99 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R,6R)-5-(4-ethoxybenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-ethoxybenzoate;hydrochloride is sourced from PubChem (CID 90669276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).