methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate

C30H28N2O17 — CID 126760150

About methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate

methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate (PubChem CID 126760150) has the molecular formula C30H28N2O17 and a molecular weight of 688.55 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 126760150
• Molecular Formula: C30H28N2O17
• Molecular Weight: 688.55 g/mol
• Exact Mass: 688.14
• IUPAC Name: methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate
• SMILES: C#CCC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(OC2OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H28N2O17/c1-6-7-22(48-30(37)46-20-11-9-19(10-12-20)31(38)39)18-8-13-23(21(14-18)32(40)41)47-29-27(45-17(4)35)25(44-16(3)34)24(43-15(2)33)26(49-29)28(36)42-5/h1,8-14,22,24-27,29H,7H2,2-5H3
• InChIKey: JXWXFIFQCNJURG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 245.47 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.55
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate (CID 126760150) is methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate is C#CCC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(OC2OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate?

The InChIKey is JXWXFIFQCNJURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O17/c1-6-7-22(48-30(37)46-20-11-9-19(10-12-20)31(38)39)18-8-13-23(21(14-18)32(40)41)47-29-27(45-17(4)35)25(44-16(3)34)24(43-15(2)33)26(49-29)28(36)42-5/h1,8-14,22,24-27,29H,7H2,2-5H3.

What are the key properties of methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate?

methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate has a molecular weight of 688.55 g/mol, XLogP of 2.85, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,4,5-triacetyloxy-6-[2-nitro-4-[1-(4-nitrophenoxy)carbonyloxybut-3-ynyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 126760150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).