3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate

C14H15NO7 — CID 75586931

IUPAC3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCOC2COCC21
InChIInChI=1S/C14H15NO7/c16-14(21-10-3-1-9(2-4-10)15(17)18)22-12-5-6-20-13-8-19-7-11(12)13/h1-4,11-13H,5-8H2
InChIKeyUTFCAEJFQZZFDN-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.91
Rot. Bonds3

About 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate

3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate (PubChem CID 75586931) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
PubChem CID75586931
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCOC2COCC21
InChIInChI=1S/C14H15NO7/c16-14(21-10-3-1-9(2-4-10)15(17)18)22-12-5-6-20-13-8-19-7-11(12)13/h1-4,11-13H,5-8H2
InChIKeyUTFCAEJFQZZFDN-UHFFFAOYSA-N
XLogP1.91
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.91
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,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
[(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
[(1R,2R)-2-aminocyclopentyl] (4-nitrophenyl) carbonate
CID 163959997
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
[(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-methyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-5-yl) (4-nitrophenyl) carbonate
CID 118521052
[(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
(4-nitrophenyl) [(3R,4R)-4-(pyridin-2-yldisulfanyl)oxolan-3-yl] carbonate
CID 155484814
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
cyclooct-2-yn-1-yl (4-nitrophenyl) carbonate
CID 88919399

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate?
The IUPAC name of 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate (CID 75586931) is 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate.
What is the SMILES notation for 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate?
The canonical SMILES for 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CCOC2COCC21.
What is the InChIKey of 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate?
The InChIKey is UTFCAEJFQZZFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c16-14(21-10-3-1-9(2-4-10)15(17)18)22-12-5-6-20-13-8-19-7-11(12)13/h1-4,11-13H,5-8H2.
What are the key properties of 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate?
3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate has a molecular weight of 309.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl (4-nitrophenyl) carbonate is sourced from PubChem (CID 75586931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).