[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate

C21H20N2O7 — CID 45487255

IUPAC[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate
SMILESO=Nc1ccccc1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIInChI=1S/C21H20N2O7/c24-20(14-8-4-5-9-15(14)23-26)29-16-11-27-19-17(12-28-18(16)19)30-21(25)22-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
InChIKeyJOJCTYUZYGOZAD-FCGDIQPGSA-N
MW412.40 g/mol
LogP2.70
Rot. Bonds6

About [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate

[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate (PubChem CID 45487255) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate
PubChem CID45487255
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate
SMILESO=Nc1ccccc1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIInChI=1S/C21H20N2O7/c24-20(14-8-4-5-9-15(14)23-26)29-16-11-27-19-17(12-28-18(16)19)30-21(25)22-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1
InChIKeyJOJCTYUZYGOZAD-FCGDIQPGSA-N
XLogP2.70
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate with MolForge

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Related Compounds

Isosorbide-2-(benzylcarbamate)-5-benzoate
CID 25129141
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-nitrobenzoate
CID 45487235
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrobenzoate
CID 45487247
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-aminobenzoate
CID 45487248
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-aminobenzoate
CID 45487252
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-aminobenzoate
CID 45487253
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-nitrobenzoate
CID 45487263
1-Benzamidoethyl 2-nitrobenzoate
CID 149826501
[6-(Benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 74389719

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate (CID 45487255) is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate is O=Nc1ccccc1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate?
The InChIKey is JOJCTYUZYGOZAD-FCGDIQPGSA-N. The full InChI is InChI=1S/C21H20N2O7/c24-20(14-8-4-5-9-15(14)23-26)29-16-11-27-19-17(12-28-18(16)19)30-21(25)22-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12H2,(H,22,25)/t16-,17+,18-,19-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate?
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate has a molecular weight of 412.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-nitrosobenzoate is sourced from PubChem (CID 45487255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).