(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

C21H34NO3+ — CID 11917435

IUPAC(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
SMILESCC1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1
InChIInChI=1S/C21H33NO3/c1-14-4-8-22(9-5-14)12-16-15-10-18-20(2,11-17(15)25-19(16)23)6-3-7-21(18)13-24-21/h14-18H,3-13H2,1-2H3/p+1/t15-,16-,17-,18+,20-,21+/m1/s1
InChIKeyCDNNTTNHJTXEIK-ZPMOIGASSA-O
MW348.51 g/mol
LogP1.83
Rot. Bonds2

About (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

(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 (PubChem CID 11917435) has the molecular formula C21H34NO3+ and a molecular weight of 348.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11917435
Molecular FormulaC21H34NO3+
Molecular Weight348.51 g/mol
Exact Mass348.25
IUPAC Name(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
SMILESCC1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1
InChIInChI=1S/C21H33NO3/c1-14-4-8-22(9-5-14)12-16-15-10-18-20(2,11-17(15)25-19(16)23)6-3-7-21(18)13-24-21/h14-18H,3-13H2,1-2H3/p+1/t15-,16-,17-,18+,20-,21+/m1/s1
InChIKeyCDNNTTNHJTXEIK-ZPMOIGASSA-O
XLogP1.83
TPSA43.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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

(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
ethyl 4-[[(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]piperazin-4-ium-1-carboxylate
CID 11875779
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11873629
(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
(3R,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-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 7069615
ethyl (3S)-1-[[(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]piperidin-1-ium-3-carboxylate
CID 11876907
(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
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[(2R)-2-methylpiperidin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11873651
(3aR,5R,8aR,9aR)-8a-methyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-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 chloride
CID 44660725
(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
(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-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 7094565

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]32)CC1.
What is the InChIKey of (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?
The InChIKey is CDNNTTNHJTXEIK-ZPMOIGASSA-O. The full InChI is InChI=1S/C21H33NO3/c1-14-4-8-22(9-5-14)12-16-15-10-18-20(2,11-17(15)25-19(16)23)6-3-7-21(18)13-24-21/h14-18H,3-13H2,1-2H3/p+1/t15-,16-,17-,18+,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.51 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11917435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).