[(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate

C22H24N4O8 — CID 58959158

About [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate

[(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate (PubChem CID 58959158) has the molecular formula C22H24N4O8 and a molecular weight of 472.45 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate
• PubChem CID: 58959158
• Molecular Formula: C22H24N4O8
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.16
• IUPAC Name: [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate
• SMILES: COC1=Nc2ncnc3c2c(cn3C2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O)C=C1
• InChI: InChI=1S/C22H24N4O8/c1-11(27)31-9-15-18(32-12(2)28)22(4,34-13(3)29)21(33-15)26-8-14-6-7-16(30-5)25-19-17(14)20(26)24-10-23-19/h6-8,10,15,18,21H,9H2,1-5H3/t15-,18-,21?,22-/m1/s1
• InChIKey: KSXMHSNPPHKXAS-GMZXHYAFSA-N
• XLogP: 1.85
• TPSA: 140.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate (CID 58959158) is [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate is COC1=Nc2ncnc3c2c(cn3C2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)OC(C)=O)C=C1.

What is the InChIKey of [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate?

The InChIKey is KSXMHSNPPHKXAS-GMZXHYAFSA-N. The full InChI is InChI=1S/C22H24N4O8/c1-11(27)31-9-15-18(32-12(2)28)22(4,34-13(3)29)21(33-15)26-8-14-6-7-16(30-5)25-19-17(14)20(26)24-10-23-19/h6-8,10,15,18,21H,9H2,1-5H3/t15-,18-,21?,22-/m1/s1.

What are the key properties of [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate?

[(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 472.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3,4-diacetyloxy-5-(10-methoxy-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),9,11-hexaen-3-yl)-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 58959158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).