(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one

C13H21NO3 — CID 131978203

IUPAC(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C13H21NO3/c1-10(2)11(15)4-3-5-14-8-12-13(9-14)17-7-6-16-12/h3-4,10,12-13H,5-9H2,1-2H3/b4-3+/t12-,13+
InChIKeyUXPHEFPYSAJPJB-AYIQIARFSA-N
MW239.31 g/mol
LogP0.87
Rot. Bonds4

About (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one

(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one (PubChem CID 131978203) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one
PubChem CID131978203
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C13H21NO3/c1-10(2)11(15)4-3-5-14-8-12-13(9-14)17-7-6-16-12/h3-4,10,12-13H,5-9H2,1-2H3/b4-3+/t12-,13+
InChIKeyUXPHEFPYSAJPJB-AYIQIARFSA-N
XLogP0.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one (CID 131978203) is (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one is CC(C)C(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1.
What is the InChIKey of (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one?
The InChIKey is UXPHEFPYSAJPJB-AYIQIARFSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)11(15)4-3-5-14-8-12-13(9-14)17-7-6-16-12/h3-4,10,12-13H,5-9H2,1-2H3/b4-3+/t12-,13+.
What are the key properties of (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one?
(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one has a molecular weight of 239.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2-methylhex-4-en-3-one is sourced from PubChem (CID 131978203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).