[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

C8H11NO7 — CID 22862650

IUPAC[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H11NO7/c1-4(10)15-5-2-13-8-6(16-9(11)12)3-14-7(5)8/h5-8H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyRFCPWRHGGSRYGX-ULAWRXDQSA-N
MW233.18 g/mol
LogP-0.71
Rot. Bonds3

About [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate

[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate (PubChem CID 22862650) has the molecular formula C8H11NO7 and a molecular weight of 233.18 g/mol. Its IUPAC name is [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
PubChem CID22862650
Molecular FormulaC8H11NO7
Molecular Weight233.18 g/mol
Exact Mass233.05
IUPAC Name[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H11NO7/c1-4(10)15-5-2-13-8-6(16-9(11)12)3-14-7(5)8/h5-8H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1
InChIKeyRFCPWRHGGSRYGX-ULAWRXDQSA-N
XLogP-0.71
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884
[(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] hydrogen carbonate
CID 68664701
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate
CID 25129843
[(3R,3aS,6S,6aS)-6-sulfanyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] nitrate disulfide
CID 87461078
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 118973915
[(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 7048690
[(3S,3aR,6S,6aS)-3-(dimethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067630
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670
[(3R,3aR,6S,6aS)-3-amino-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 10655277
[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
CID 67718674

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The IUPAC name of [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate (CID 22862650) is [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate.
What is the SMILES notation for [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The canonical SMILES for [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate is CC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-].
What is the InChIKey of [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
The InChIKey is RFCPWRHGGSRYGX-ULAWRXDQSA-N. The full InChI is InChI=1S/C8H11NO7/c1-4(10)15-5-2-13-8-6(16-9(11)12)3-14-7(5)8/h5-8H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate?
[(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate has a molecular weight of 233.18 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate is sourced from PubChem (CID 22862650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).