[(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate

C14H20N6O23 — CID 153494875

About [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate

[(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate (PubChem CID 153494875) has the molecular formula C14H20N6O23 and a molecular weight of 640.33 g/mol. Its IUPAC name is [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate.

Molecular Properties

• Compound Name: [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
• PubChem CID: 153494875
• Molecular Formula: C14H20N6O23
• Molecular Weight: 640.33 g/mol
• Exact Mass: 640.06
• IUPAC Name: [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate
• SMILES: CO[C@H]1OC(CO[N+](=O)[O-])[C@@H](O[C@@H]2OC(CO[N+](=O)[O-])[C@H](OC)[C@@H](O[N+](=O)[O-])C2O[N+](=O)[O-])C(O[N+](=O)[O-])C1O[N+](=O)[O-]
• InChI: InChI=1S/C14H20N6O23/c1-33-7-5(3-35-15(21)22)38-14(12(43-20(31)32)9(7)40-17(25)26)39-8-6(4-36-16(23)24)37-13(34-2)11(42-19(29)30)10(8)41-18(27)28/h5-14H,3-4H2,1-2H3/t5?,6?,7-,8+,9+,10?,11?,12?,13-,14-/m0/s1
• InChIKey: WKMGLAWUYMWWNW-ZWYCKPEBSA-N
• XLogP: -2.79
• TPSA: 360.37 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.33
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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 [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate?

The IUPAC name of [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate (CID 153494875) is [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate.

What is the SMILES notation for [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate?

The canonical SMILES for [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate is CO[C@H]1OC(CO[N+](=O)[O-])[C@@H](O[C@@H]2OC(CO[N+](=O)[O-])[C@H](OC)[C@@H](O[N+](=O)[O-])C2O[N+](=O)[O-])C(O[N+](=O)[O-])C1O[N+](=O)[O-].

What is the InChIKey of [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate?

The InChIKey is WKMGLAWUYMWWNW-ZWYCKPEBSA-N. The full InChI is InChI=1S/C14H20N6O23/c1-33-7-5(3-35-15(21)22)38-14(12(43-20(31)32)9(7)40-17(25)26)39-8-6(4-36-16(23)24)37-13(34-2)11(42-19(29)30)10(8)41-18(27)28/h5-14H,3-4H2,1-2H3/t5?,6?,7-,8+,9+,10?,11?,12?,13-,14-/m0/s1.

What are the key properties of [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate?

[(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate has a molecular weight of 640.33 g/mol, XLogP of -2.79, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-3-methoxy-6-[(3R,6S)-6-methoxy-4,5-dinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxy-4,5-dinitrooxyoxan-2-yl]methyl nitrate is sourced from PubChem (CID 153494875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).