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

C25H39NO3 — CID 3727907

IUPAC8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC1(C)CC2CC(C)(CN2CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)C1
InChIInChI=1S/C25H39NO3/c1-22(2)9-16-10-23(3,13-22)14-26(16)12-18-17-8-20-24(4,11-19(17)29-21(18)27)6-5-7-25(20)15-28-25/h16-20H,5-15H2,1-4H3
InChIKeyNBZXMBPRBWXSSQ-UHFFFAOYSA-N
MW401.59 g/mol
LogP4.41
Rot. Bonds2

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

8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3727907) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3727907
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC1(C)CC2CC(C)(CN2CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)C1
InChIInChI=1S/C25H39NO3/c1-22(2)9-16-10-23(3,13-22)14-26(16)12-18-17-8-20-24(4,11-19(17)29-21(18)27)6-5-7-25(20)15-28-25/h16-20H,5-15H2,1-4H3
InChIKeyNBZXMBPRBWXSSQ-UHFFFAOYSA-N
XLogP4.41
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 3727907) is 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CC1(C)CC2CC(C)(CN2CC2C(=O)OC3CC4(C)CCCC5(CO5)C4CC32)C1.
What is the InChIKey of 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is NBZXMBPRBWXSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3/c1-22(2)9-16-10-23(3,13-22)14-26(16)12-18-17-8-20-24(4,11-19(17)29-21(18)27)6-5-7-25(20)15-28-25/h16-20H,5-15H2,1-4H3.
What are the key properties of 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 401.59 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 3727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).