[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate

C21H20N2O6 — CID 46232765

IUPAC[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@@H]2/C(=N/OC(=O)c3ccccc3)CO[C@H]12
InChIInChI=1S/C21H20N2O6/c24-20(15-9-5-2-6-10-15)29-23-16-12-26-19-17(13-27-18(16)19)28-21(25)22-11-14-7-3-1-4-8-14/h1-10,17-19H,11-13H2,(H,22,25)/b23-16+/t17-,18+,19+/m0/s1
InChIKeyQSCJIAJBEXCPIT-YBYQCYLXSA-N
MW396.40 g/mol
LogP2.29
Rot. Bonds5

About [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate

[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate (PubChem CID 46232765) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate
PubChem CID46232765
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@@H]2/C(=N/OC(=O)c3ccccc3)CO[C@H]12
InChIInChI=1S/C21H20N2O6/c24-20(15-9-5-2-6-10-15)29-23-16-12-26-19-17(13-27-18(16)19)28-21(25)22-11-14-7-3-1-4-8-14/h1-10,17-19H,11-13H2,(H,22,25)/b23-16+/t17-,18+,19+/m0/s1
InChIKeyQSCJIAJBEXCPIT-YBYQCYLXSA-N
XLogP2.29
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate?
The IUPAC name of [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate (CID 46232765) is [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate is O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2/C(=N/OC(=O)c3ccccc3)CO[C@H]12.
What is the InChIKey of [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate?
The InChIKey is QSCJIAJBEXCPIT-YBYQCYLXSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-20(15-9-5-2-6-10-15)29-23-16-12-26-19-17(13-27-18(16)19)28-21(25)22-11-14-7-3-1-4-8-14/h1-10,17-19H,11-13H2,(H,22,25)/b23-16+/t17-,18+,19+/m0/s1.
What are the key properties of [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate?
[(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3S,3aS,6aR)-3-(benzylcarbamoyloxy)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-6-ylidene]amino] benzoate is sourced from PubChem (CID 46232765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).