[2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate

C18H21N11O38 — CID 74981698

About [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate

[2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate (PubChem CID 74981698) has the molecular formula C18H21N11O38 and a molecular weight of 999.40 g/mol. Its IUPAC name is [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate.

Molecular Properties

• Compound Name: [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate
• PubChem CID: 74981698
• Molecular Formula: C18H21N11O38
• Molecular Weight: 999.40 g/mol
• Exact Mass: 999.00
• IUPAC Name: [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate
• SMILES: O=[N+]([O-])OCC1OC(OC2C(CO[N+](=O)[O-])OC(O[N+](=O)[O-])C(O[N+](=O)[O-])C2O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1OC1OC(CO[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1O[N+](=O)[O-]
• InChI: InChI=1S/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2
• InChIKey: FJWGYAHXMCUOOM-UHFFFAOYSA-N
• XLogP: -5.20
• TPSA: 622.22 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.40
LogP ≤ 5	-5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate?

The IUPAC name of [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate (CID 74981698) is [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate.

What is the SMILES notation for [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate?

The canonical SMILES for [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate is O=[N+]([O-])OCC1OC(OC2C(CO[N+](=O)[O-])OC(O[N+](=O)[O-])C(O[N+](=O)[O-])C2O[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1OC1OC(CO[N+](=O)[O-])C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1O[N+](=O)[O-].

What is the InChIKey of [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate?

The InChIKey is FJWGYAHXMCUOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2.

What are the key properties of [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate?

[2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate has a molecular weight of 999.40 g/mol, XLogP of -5.20, 29 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,5-dinitrooxy-2-(nitrooxymethyl)-6-[4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate is sourced from PubChem (CID 74981698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).