[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium

C20H32NO4+ — CID 7078320

IUPAC[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium
SMILESCC1=C2C[C@@H]3[C@H](C[NH+](C)CC4OCCO4)C(=O)O[C@@H]3C[C@@]2(C)CCC1
InChIInChI=1S/C20H31NO4/c1-13-5-4-6-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18-23-7-8-24-18/h14-15,17-18H,4-12H2,1-3H3/p+1/t14-,15+,17-,20-/m1/s1
InChIKeyNXXCEAWRSOBYOT-DOHHPOSVSA-O
MW350.48 g/mol
LogP1.33
Rot. Bonds4

About [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium

[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium (PubChem CID 7078320) has the molecular formula C20H32NO4+ and a molecular weight of 350.48 g/mol. Its IUPAC name is [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium.

Molecular Properties

Compound Name[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium
PubChem CID7078320
Molecular FormulaC20H32NO4+
Molecular Weight350.48 g/mol
Exact Mass350.23
IUPAC Name[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium
SMILESCC1=C2C[C@@H]3[C@H](C[NH+](C)CC4OCCO4)C(=O)O[C@@H]3C[C@@]2(C)CCC1
InChIInChI=1S/C20H31NO4/c1-13-5-4-6-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18-23-7-8-24-18/h14-15,17-18H,4-12H2,1-3H3/p+1/t14-,15+,17-,20-/m1/s1
InChIKeyNXXCEAWRSOBYOT-DOHHPOSVSA-O
XLogP1.33
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium with MolForge

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

Launch Full Analysis

Related Compounds

5,8a-dimethyl-3-[(2-methylpropylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3715367
(3S,3aR,8aR,9aR)-3-(azepan-1-ium-1-ylmethyl)-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920890
5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3486633
5,8a-dimethyl-3-[(2-piperidin-1-ylethylamino)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4868625
(3S,3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876698
(3aR,8aR,9aR)-3-[(4-acetylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;oxalic acid
CID 52994156
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-phenylpiperazine-1,4-diium-1-yl)methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11870810
(3S,3aR,8aR,9aR)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11862356
1-[3-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]propyl]pyrrolidin-2-one
CID 4965888
(3S,3aR,8aR,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11920904
(3R,3aR,8aR,9aR)-3-[(4-benzyl-4-hydroxypiperidin-1-ium-1-yl)methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7094110
(3S,3aR,8aR,9aR)-3-[[ethyl-[(2S)-2-hydroxy-2-phenylpropyl]amino]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11873740

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium?
The IUPAC name of [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium (CID 7078320) is [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium.
What is the SMILES notation for [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium?
The canonical SMILES for [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium is CC1=C2C[C@@H]3[C@H](C[NH+](C)CC4OCCO4)C(=O)O[C@@H]3C[C@@]2(C)CCC1.
What is the InChIKey of [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium?
The InChIKey is NXXCEAWRSOBYOT-DOHHPOSVSA-O. The full InChI is InChI=1S/C20H31NO4/c1-13-5-4-6-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18-23-7-8-24-18/h14-15,17-18H,4-12H2,1-3H3/p+1/t14-,15+,17-,20-/m1/s1.
What are the key properties of [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium?
[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium has a molecular weight of 350.48 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(1,3-dioxolan-2-ylmethyl)-methylazanium is sourced from PubChem (CID 7078320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).