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

C13H13NO7 — CID 163335381

IUPAC[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1CO[C@@H]2OCC[C@H]21
InChIInChI=1S/C13H13NO7/c15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h1-4,10-12H,5-7H2/t10-,11-,12-/m0/s1
InChIKeyULTSJNOQNKVDBM-SRVKXCTJSA-N
MW295.25 g/mol
LogP1.87
Rot. Bonds3

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

[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate (PubChem CID 163335381) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
PubChem CID163335381
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1CO[C@@H]2OCC[C@H]21
InChIInChI=1S/C13H13NO7/c15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h1-4,10-12H,5-7H2/t10-,11-,12-/m0/s1
InChIKeyULTSJNOQNKVDBM-SRVKXCTJSA-N
XLogP1.87
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.87
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrosophenyl) carbonate
CID 89234953
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
(3-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
CID 118521052
[(3R,3aS,4R,6aR)-3-azido-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate
CID 122212294
(3-methyloxetan-2-yl) (4-nitrophenyl) carbonate
CID 155676835
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
bis[2-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)-4-nitrophenyl] carbonate
CID 22499824
[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate
CID 90174618

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate (CID 163335381) is [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1CO[C@@H]2OCC[C@H]21.
What is the InChIKey of [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate?
The InChIKey is ULTSJNOQNKVDBM-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H13NO7/c15-13(20-9-3-1-8(2-4-9)14(16)17)21-11-7-19-12-10(11)5-6-18-12/h1-4,10-12H,5-7H2/t10-,11-,12-/m0/s1.
What are the key properties of [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate?
[(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate has a molecular weight of 295.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 163335381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).