8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C25H39NO2 — CID 628736

IUPAC8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CN4CC5(C)CC4CC(C)(C)C5)C3CC12
InChIInChI=1S/C25H39NO2/c1-16-7-6-8-25(5)12-21-18(9-20(16)25)19(22(27)28-21)13-26-15-24(4)11-17(26)10-23(2,3)14-24/h17-21H,1,6-15H2,2-5H3
InChIKeyVXTVLBRGOQKEPU-UHFFFAOYSA-N
MW385.59 g/mol
LogP5.20
Rot. Bonds2

About 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 628736) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID628736
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCCC2(C)CC3OC(=O)C(CN4CC5(C)CC4CC(C)(C)C5)C3CC12
InChIInChI=1S/C25H39NO2/c1-16-7-6-8-25(5)12-21-18(9-20(16)25)19(22(27)28-21)13-26-15-24(4)11-17(26)10-23(2,3)14-24/h17-21H,1,6-15H2,2-5H3
InChIKeyVXTVLBRGOQKEPU-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 628736) is 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCCC2(C)CC3OC(=O)C(CN4CC5(C)CC4CC(C)(C)C5)C3CC12.
What is the InChIKey of 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is VXTVLBRGOQKEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO2/c1-16-7-6-8-25(5)12-21-18(9-20(16)25)19(22(27)28-21)13-26-15-24(4)11-17(26)10-23(2,3)14-24/h17-21H,1,6-15H2,2-5H3.
What are the key properties of 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 385.59 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-5-methylidene-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 628736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).