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

C15H25NO3 — CID 131978207

IUPAC(E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one
SMILESCCC(C)(C)C(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C15H25NO3/c1-4-15(2,3)14(17)6-5-7-16-10-12-13(11-16)19-9-8-18-12/h5-6,12-13H,4,7-11H2,1-3H3/b6-5+/t12-,13+
InChIKeyZXUDPKAKAVUFBC-JARXHUJSSA-N
MW267.37 g/mol
LogP1.65
Rot. Bonds5

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

(E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one (PubChem CID 131978207) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one
PubChem CID131978207
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one
SMILESCCC(C)(C)C(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C15H25NO3/c1-4-15(2,3)14(17)6-5-7-16-10-12-13(11-16)19-9-8-18-12/h5-6,12-13H,4,7-11H2,1-3H3/b6-5+/t12-,13+
InChIKeyZXUDPKAKAVUFBC-JARXHUJSSA-N
XLogP1.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pent-3-en-2-one
CID 129222174
(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
(E)-6-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-2,2-dimethylhex-4-en-3-one
CID 131972871
(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
(E)-6-(4a-sulfanyl-3,5,7,7a-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2,2-dimethylhex-4-en-3-one
CID 131978255
(E)-1-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-5,5-dimethylhept-2-en-4-one
CID 131978320
(E)-6-[ethyl-[[(2S,3R)-3-methyl-1,4-dioxan-2-yl]methyl]amino]-2,2-dimethylhex-4-en-3-one
CID 139497064
(E)-6-[[(2S,3R)-3,5-dimethyl-1,4-dioxan-2-yl]methyl-ethylamino]-2,2-dimethylhex-4-en-3-one
CID 139502820
(2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 153432609

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one?
The IUPAC name of (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one (CID 131978207) is (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one.
What is the SMILES notation for (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one?
The canonical SMILES for (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one is CCC(C)(C)C(=O)/C=C/CN1C[C@@H]2OCCO[C@@H]2C1.
What is the InChIKey of (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one?
The InChIKey is ZXUDPKAKAVUFBC-JARXHUJSSA-N. The full InChI is InChI=1S/C15H25NO3/c1-4-15(2,3)14(17)6-5-7-16-10-12-13(11-16)19-9-8-18-12/h5-6,12-13H,4,7-11H2,1-3H3/b6-5+/t12-,13+.
What are the key properties of (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one?
(E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one has a molecular weight of 267.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-5,5-dimethylhept-2-en-4-one is sourced from PubChem (CID 131978207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).