(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

C24H32NO3+ — CID 11873629

IUPAC(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
SMILESC[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C24H31NO3/c1-23-8-4-9-24(15-27-24)21(23)11-18-19(22(26)28-20(18)12-23)14-25-10-7-16-5-2-3-6-17(16)13-25/h2-3,5-6,18-21H,4,7-15H2,1H3/p+1/t18-,19-,20-,21-,23-,24+/m1/s1
InChIKeyQRQMVOJVQOCKSG-FWDUKEBRSA-O
MW382.52 g/mol
LogP2.15
Rot. Bonds2

About (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

(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 (PubChem CID 11873629) has the molecular formula C24H32NO3+ and a molecular weight of 382.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11873629
Molecular FormulaC24H32NO3+
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Name(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
SMILESC[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C24H31NO3/c1-23-8-4-9-24(15-27-24)21(23)11-18-19(22(26)28-20(18)12-23)14-25-10-7-16-5-2-3-6-17(16)13-25/h2-3,5-6,18-21H,4,7-15H2,1H3/p+1/t18-,19-,20-,21-,23-,24+/m1/s1
InChIKeyQRQMVOJVQOCKSG-FWDUKEBRSA-O
XLogP2.15
TPSA43.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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,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
(3S,3aR,4aR,5R,8aR,9aR)-3-[[benzyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11875705
(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
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-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,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)-8a-methyl-3-[(4-phenylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7070130
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of (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?
The InChIKey is QRQMVOJVQOCKSG-FWDUKEBRSA-O. The full InChI is InChI=1S/C24H31NO3/c1-23-8-4-9-24(15-27-24)21(23)11-18-19(22(26)28-20(18)12-23)14-25-10-7-16-5-2-3-6-17(16)13-25/h2-3,5-6,18-21H,4,7-15H2,1H3/p+1/t18-,19-,20-,21-,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 382.52 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11873629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).