(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

C21H34NO4+ — CID 11876645

IUPAC(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
SMILESCOC[C@H]1CCC[NH+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21
InChIInChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2/h14-18H,3-13H2,1-2H3/p+1/t14-,15-,16-,17-,18+,20-,21+/m1/s1
InChIKeyREILRXPTAKYZGI-KJZYVHILSA-O
MW364.51 g/mol
LogP1.21
Rot. Bonds4

About (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

(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 (PubChem CID 11876645) has the molecular formula C21H34NO4+ and a molecular weight of 364.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11876645
Molecular FormulaC21H34NO4+
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Name(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
SMILESCOC[C@H]1CCC[NH+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21
InChIInChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2/h14-18H,3-13H2,1-2H3/p+1/t14-,15-,16-,17-,18+,20-,21+/m1/s1
InChIKeyREILRXPTAKYZGI-KJZYVHILSA-O
XLogP1.21
TPSA52.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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 (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
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
(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-(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,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
(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)-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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H]1CCC[NH+]1C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is REILRXPTAKYZGI-KJZYVHILSA-O. The full InChI is InChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2/h14-18H,3-13H2,1-2H3/p+1/t14-,15-,16-,17-,18+,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.51 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11876645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).