[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate

C14H15NO7 — CID 126646670

IUPAC[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO7/c1-8(16)21-11-6-19-14-12(7-20-13(11)14)22-10-4-2-9(3-5-10)15(17)18/h2-5,11-14H,6-7H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyFPCNXDYXZNWVPX-IGQOVBAYSA-N
MW309.27 g/mol
LogP1.07
Rot. Bonds4

About [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate

[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate (PubChem CID 126646670) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
PubChem CID126646670
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO7/c1-8(16)21-11-6-19-14-12(7-20-13(11)14)22-10-4-2-9(3-5-10)15(17)18/h2-5,11-14H,6-7H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyFPCNXDYXZNWVPX-IGQOVBAYSA-N
XLogP1.07
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The IUPAC name of [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate (CID 126646670) is [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate.
What is the SMILES notation for [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The canonical SMILES for [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate is CC(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
The InChIKey is FPCNXDYXZNWVPX-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-8(16)21-11-6-19-14-12(7-20-13(11)14)22-10-4-2-9(3-5-10)15(17)18/h2-5,11-14H,6-7H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate?
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate has a molecular weight of 309.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate is sourced from PubChem (CID 126646670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).