[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

C8H14N2O5 — CID 3067630

IUPAC[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCN(C)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H14N2O5/c1-9(2)5-3-13-8-6(15-10(11)12)4-14-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1
InChIKeySWDZUQIBGGENLW-RULNZFCNSA-N
MW218.21 g/mol
LogP-0.71
Rot. Bonds3

About [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate

[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 3067630) has the molecular formula C8H14N2O5 and a molecular weight of 218.21 g/mol. Its IUPAC name is [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID3067630
Molecular FormulaC8H14N2O5
Molecular Weight218.21 g/mol
Exact Mass218.09
IUPAC Name[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESCN(C)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H14N2O5/c1-9(2)5-3-13-8-6(15-10(11)12)4-14-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1
InChIKeySWDZUQIBGGENLW-RULNZFCNSA-N
XLogP-0.71
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 16757692
[(3S,3aS,6R,6aR)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 13019155
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 22862650
[(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 7048690
[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
CID 67718674
[(3R,3aR,6S,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10655277
[(3R,3aS,6R,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 45101317
[(3R,3aS,6S,6aS)-6-ethylsulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 45101277
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] hydrogen carbonate
CID 68664701
[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide
CID 87461078
[6-[(R)-methylsulfinyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate
CID 68540976

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The IUPAC name of [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 3067630) is [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is CN(C)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The InChIKey is SWDZUQIBGGENLW-RULNZFCNSA-N. The full InChI is InChI=1S/C8H14N2O5/c1-9(2)5-3-13-8-6(15-10(11)12)4-14-7(5)8/h5-8H,3-4H2,1-2H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 218.21 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is sourced from PubChem (CID 3067630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).