[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate

C13H12N4O7 — CID 122212294

IUPAC[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
SMILES[N-]=[N+]=N[C@H]1CO[C@@H]2OC[C@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)[C@@H]21
InChIInChI=1S/C13H12N4O7/c14-16-15-9-5-21-12-11(9)10(6-22-12)24-13(18)23-8-3-1-7(2-4-8)17(19)20/h1-4,9-12H,5-6H2/t9-,10-,11-,12+/m0/s1
InChIKeyUIIUXDGZXBNERB-FIQHERPVSA-N
MW336.26 g/mol
LogP2.16
Rot. Bonds4

About [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate

[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate (PubChem CID 122212294) has the molecular formula C13H12N4O7 and a molecular weight of 336.26 g/mol. Its IUPAC name is [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
PubChem CID122212294
Molecular FormulaC13H12N4O7
Molecular Weight336.26 g/mol
Exact Mass336.07
IUPAC Name[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
SMILES[N-]=[N+]=N[C@H]1CO[C@@H]2OC[C@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)[C@@H]21
InChIInChI=1S/C13H12N4O7/c14-16-15-9-5-21-12-11(9)10(6-22-12)24-13(18)23-8-3-1-7(2-4-8)17(19)20/h1-4,9-12H,5-6H2/t9-,10-,11-,12+/m0/s1
InChIKeyUIIUXDGZXBNERB-FIQHERPVSA-N
XLogP2.16
TPSA145.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate with MolForge

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Related Compounds

[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 163335381
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(4-nitrophenyl) N-(2-azido-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl)carbamate
CID 6613471
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
CID 118521052
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
CID 75586931
[(3aS,4aR,8S,8aR,8bR)-6,6-dimethyl-2,3a,4a,5,7,8,8a,8b-octahydro-1H-furo[2,3-b][1]benzofuran-8-yl] (4-nitrophenyl) carbonate
CID 73292703
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate
CID 90174618
(4-nitrophenyl) 2-tricyclo[10.4.0.04,9]hexadeca-5,7,13,15-tetraenyl carbonate
CID 130304770
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate (CID 122212294) is [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate is [N-]=[N+]=N[C@H]1CO[C@@H]2OC[C@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)[C@@H]21.
What is the InChIKey of [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate?
The InChIKey is UIIUXDGZXBNERB-FIQHERPVSA-N. The full InChI is InChI=1S/C13H12N4O7/c14-16-15-9-5-21-12-11(9)10(6-22-12)24-13(18)23-8-3-1-7(2-4-8)17(19)20/h1-4,9-12H,5-6H2/t9-,10-,11-,12+/m0/s1.
What are the key properties of [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate?
[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate has a molecular weight of 336.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 122212294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).