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

C8H12N2O7 — CID 25129843

IUPAC[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H12N2O7/c1-9-8(11)16-4-2-14-7-5(17-10(12)13)3-15-6(4)7/h4-7H,2-3H2,1H3,(H,9,11)/t4-,5+,6+,7+/m0/s1
InChIKeyDEDWFQACIHPQHF-BDVNFPICSA-N
MW248.19 g/mol
LogP-0.91
Rot. Bonds3

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

[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate (PubChem CID 25129843) has the molecular formula C8H12N2O7 and a molecular weight of 248.19 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate
PubChem CID25129843
Molecular FormulaC8H12N2O7
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate
SMILESCNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C8H12N2O7/c1-9-8(11)16-4-2-14-7-5(17-10(12)13)3-15-6(4)7/h4-7H,2-3H2,1H3,(H,9,11)/t4-,5+,6+,7+/m0/s1
InChIKeyDEDWFQACIHPQHF-BDVNFPICSA-N
XLogP-0.91
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate (CID 25129843) is [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate is CNC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate?
The InChIKey is DEDWFQACIHPQHF-BDVNFPICSA-N. The full InChI is InChI=1S/C8H12N2O7/c1-9-8(11)16-4-2-14-7-5(17-10(12)13)3-15-6(4)7/h4-7H,2-3H2,1H3,(H,9,11)/t4-,5+,6+,7+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate?
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate has a molecular weight of 248.19 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-methylcarbamate is sourced from PubChem (CID 25129843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).