[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium

C25H36NO4+ — CID 11873657

IUPAC[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccc(OC)c(OC)c4)[C@H]3C[C@H]12
InChIInChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12,18-20,23,26H,1,5-6,9-11,13-15H2,2-4H3/p+1/t18-,19-,20-,23-,25-/m1/s1
InChIKeyVYLLNFJEMQLLQV-VPQQHZGJSA-O
MW414.57 g/mol
LogP3.12
Rot. Bonds7

About [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium

[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium (PubChem CID 11873657) has the molecular formula C25H36NO4+ and a molecular weight of 414.57 g/mol. Its IUPAC name is [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
PubChem CID11873657
Molecular FormulaC25H36NO4+
Molecular Weight414.57 g/mol
Exact Mass414.26
IUPAC Name[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccc(OC)c(OC)c4)[C@H]3C[C@H]12
InChIInChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12,18-20,23,26H,1,5-6,9-11,13-15H2,2-4H3/p+1/t18-,19-,20-,23-,25-/m1/s1
InChIKeyVYLLNFJEMQLLQV-VPQQHZGJSA-O
XLogP3.12
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The IUPAC name of [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium (CID 11873657) is [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium.
What is the SMILES notation for [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The canonical SMILES for [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CCc4ccc(OC)c(OC)c4)[C@H]3C[C@H]12.
What is the InChIKey of [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The InChIKey is VYLLNFJEMQLLQV-VPQQHZGJSA-O. The full InChI is InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12,18-20,23,26H,1,5-6,9-11,13-15H2,2-4H3/p+1/t18-,19-,20-,23-,25-/m1/s1.
What are the key properties of [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
[(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium has a molecular weight of 414.57 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]azanium is sourced from PubChem (CID 11873657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).