[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate

C21H19NO8 — CID 90174618

IUPAC[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1C[C@@H]2[C@@H](OC(=O)c3ccccc3)CO[C@@H]2C1
InChIInChI=1S/C21H19NO8/c23-20(13-4-2-1-3-5-13)30-19-12-27-18-11-16(10-17(18)19)29-21(24)28-15-8-6-14(7-9-15)22(25)26/h1-9,16-19H,10-12H2/t16-,17+,18-,19+/m1/s1
InChIKeySRMFPPQMHDDXCL-HCXYKTFWSA-N
MW413.38 g/mol
LogP3.51
Rot. Bonds5

About [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate

[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate (PubChem CID 90174618) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate
PubChem CID90174618
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1C[C@@H]2[C@@H](OC(=O)c3ccccc3)CO[C@@H]2C1
InChIInChI=1S/C21H19NO8/c23-20(13-4-2-1-3-5-13)30-19-12-27-18-11-16(10-17(18)19)29-21(24)28-15-8-6-14(7-9-15)22(25)26/h1-9,16-19H,10-12H2/t16-,17+,18-,19+/m1/s1
InChIKeySRMFPPQMHDDXCL-HCXYKTFWSA-N
XLogP3.51
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate?
The IUPAC name of [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate (CID 90174618) is [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate.
What is the SMILES notation for [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate?
The canonical SMILES for [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1C[C@@H]2[C@@H](OC(=O)c3ccccc3)CO[C@@H]2C1.
What is the InChIKey of [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate?
The InChIKey is SRMFPPQMHDDXCL-HCXYKTFWSA-N. The full InChI is InChI=1S/C21H19NO8/c23-20(13-4-2-1-3-5-13)30-19-12-27-18-11-16(10-17(18)19)29-21(24)28-15-8-6-14(7-9-15)22(25)26/h1-9,16-19H,10-12H2/t16-,17+,18-,19+/m1/s1.
What are the key properties of [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate?
[(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate has a molecular weight of 413.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5R,6aR)-5-(4-nitrophenoxy)carbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-yl] benzoate is sourced from PubChem (CID 90174618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).