[(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate

C13H19NO4 — CID 155421541

IUPAC[(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@@H]1/C=C\CC2OC(=O)C[C@@H]2CC1
InChIInChI=1S/C13H19NO4/c1-14(2)13(16)17-10-4-3-5-11-9(6-7-10)8-12(15)18-11/h3-4,9-11H,5-8H2,1-2H3/b4-3-/t9-,10+,11?/m0/s1
InChIKeyXHGWFGUMWLABNY-QLSOQWBWSA-N
MW253.30 g/mol
LogP1.73
Rot. Bonds1

About [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate

[(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate (PubChem CID 155421541) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate
PubChem CID155421541
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@@H]1/C=C\CC2OC(=O)C[C@@H]2CC1
InChIInChI=1S/C13H19NO4/c1-14(2)13(16)17-10-4-3-5-11-9(6-7-10)8-12(15)18-11/h3-4,9-11H,5-8H2,1-2H3/b4-3-/t9-,10+,11?/m0/s1
InChIKeyXHGWFGUMWLABNY-QLSOQWBWSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate (CID 155421541) is [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@H]1/C=C\CC2OC(=O)C[C@@H]2CC1.
What is the InChIKey of [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate?
The InChIKey is XHGWFGUMWLABNY-QLSOQWBWSA-N. The full InChI is InChI=1S/C13H19NO4/c1-14(2)13(16)17-10-4-3-5-11-9(6-7-10)8-12(15)18-11/h3-4,9-11H,5-8H2,1-2H3/b4-3-/t9-,10+,11?/m0/s1.
What are the key properties of [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate?
[(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate has a molecular weight of 253.30 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,7E)-2-oxo-3a,4,5,6,9,9a-hexahydro-3H-cycloocta[b]furan-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 155421541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).