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

C12H19NO3 — CID 129223382

IUPAC(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]hex-4-en-3-one
SMILESCCC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C12H19NO3/c1-2-10(14)4-3-5-13-8-11-12(9-13)16-7-6-15-11/h3-4,11-12H,2,5-9H2,1H3/b4-3+/t11-,12+
InChIKeyPQHXRYNFMMXCRT-ROUHBEFFSA-N
MW225.29 g/mol
LogP0.62
Rot. Bonds4

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

(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]hex-4-en-3-one (PubChem CID 129223382) has the molecular formula C12H19NO3 and a molecular weight of 225.29 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]hex-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]hex-4-en-3-one
PubChem CID129223382
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]hex-4-en-3-one
SMILESCCC(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C12H19NO3/c1-2-10(14)4-3-5-13-8-11-12(9-13)16-7-6-15-11/h3-4,11-12H,2,5-9H2,1H3/b4-3+/t11-,12+
InChIKeyPQHXRYNFMMXCRT-ROUHBEFFSA-N
XLogP0.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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]hex-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]hex-4-en-3-one (CID 129223382) is (E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]hex-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]hex-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]hex-4-en-3-one is CCC(=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]hex-4-en-3-one?
The InChIKey is PQHXRYNFMMXCRT-ROUHBEFFSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-10(14)4-3-5-13-8-11-12(9-13)16-7-6-15-11/h3-4,11-12H,2,5-9H2,1H3/b4-3+/t11-,12+.
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]hex-4-en-3-one?
(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]hex-4-en-3-one has a molecular weight of 225.29 g/mol, XLogP of 0.62, 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]hex-4-en-3-one is sourced from PubChem (CID 129223382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).