(E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one

C17H29NO3 — CID 139496818

IUPAC(E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one
SMILESCCCC(C)(C)C(=O)/C=C/CN1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C17H29NO3/c1-4-8-17(2,3)16(19)6-5-9-18-10-7-14-15(13-18)21-12-11-20-14/h5-6,14-15H,4,7-13H2,1-3H3/b6-5+/t14-,15+/m1/s1
InChIKeyJCWYWMKXIFWMJW-MUHKLVGJSA-N
MW295.42 g/mol
LogP2.43
Rot. Bonds6

About (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one

(E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one (PubChem CID 139496818) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one.

Molecular Properties

Compound Name(E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one
PubChem CID139496818
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one
SMILESCCCC(C)(C)C(=O)/C=C/CN1CC[C@H]2OCCO[C@H]2C1
InChIInChI=1S/C17H29NO3/c1-4-8-17(2,3)16(19)6-5-9-18-10-7-14-15(13-18)21-12-11-20-14/h5-6,14-15H,4,7-13H2,1-3H3/b6-5+/t14-,15+/m1/s1
InChIKeyJCWYWMKXIFWMJW-MUHKLVGJSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one?
The IUPAC name of (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one (CID 139496818) is (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one.
What is the SMILES notation for (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one?
The canonical SMILES for (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one is CCCC(C)(C)C(=O)/C=C/CN1CC[C@H]2OCCO[C@H]2C1.
What is the InChIKey of (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one?
The InChIKey is JCWYWMKXIFWMJW-MUHKLVGJSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-8-17(2,3)16(19)6-5-9-18-10-7-14-15(13-18)21-12-11-20-14/h5-6,14-15H,4,7-13H2,1-3H3/b6-5+/t14-,15+/m1/s1.
What are the key properties of (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one?
(E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one has a molecular weight of 295.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aS,8aR)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-5,5-dimethyloct-2-en-4-one is sourced from PubChem (CID 139496818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).