[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium

C19H32NO5+ — CID 11876789

IUPAC[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium
SMILESCOC(C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)OC
InChIInChI=1S/C19H31NO5/c1-18-5-4-6-19(11-24-19)15(18)7-12-13(17(21)25-14(12)8-18)9-20-10-16(22-2)23-3/h12-16,20H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,18-,19-/m1/s1
InChIKeyQYBZORASFQWCSU-SQJBMSRPSA-O
MW354.47 g/mol
LogP0.70
Rot. Bonds6

About [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium

[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium (PubChem CID 11876789) has the molecular formula C19H32NO5+ and a molecular weight of 354.47 g/mol. Its IUPAC name is [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium.

Molecular Properties

Compound Name[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium
PubChem CID11876789
Molecular FormulaC19H32NO5+
Molecular Weight354.47 g/mol
Exact Mass354.23
IUPAC Name[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium
SMILESCOC(C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)OC
InChIInChI=1S/C19H31NO5/c1-18-5-4-6-19(11-24-19)15(18)7-12-13(17(21)25-14(12)8-18)9-20-10-16(22-2)23-3/h12-16,20H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,18-,19-/m1/s1
InChIKeyQYBZORASFQWCSU-SQJBMSRPSA-O
XLogP0.70
TPSA73.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium 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

[(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2-phenylethyl)azanium
CID 7078290
[(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-[2-(4-fluorophenyl)ethyl]azanium
CID 11873814
(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7094126
(3S,3aR,4aR,5S,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876560
(3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7083709
(3R,3aR,4aR,5R,8aR,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 28636919
(3S,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11874951
(3S,3aR,4aR,5R,8aR,9aR)-3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876756
(3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163082193
[(3S,3aR,4aR,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-[(2R)-4-(furan-2-yl)butan-2-yl]azanium
CID 11875790
(3S,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11917435
(3S,3aR,4aS,5R,8aR,9aR)-3-[[(2R)-2-(methoxymethyl)pyrrolidin-1-ium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876645

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium?
The IUPAC name of [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium (CID 11876789) is [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium.
What is the SMILES notation for [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium?
The canonical SMILES for [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium is COC(C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)OC.
What is the InChIKey of [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium?
The InChIKey is QYBZORASFQWCSU-SQJBMSRPSA-O. The full InChI is InChI=1S/C19H31NO5/c1-18-5-4-6-19(11-24-19)15(18)7-12-13(17(21)25-14(12)8-18)9-20-10-16(22-2)23-3/h12-16,20H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,18-,19-/m1/s1.
What are the key properties of [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium?
[(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium has a molecular weight of 354.47 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4aS,5S,8aR,9aR)-8a-methyl-2-oxospiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-3-yl]methyl-(2,2-dimethoxyethyl)azanium is sourced from PubChem (CID 11876789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).