3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate

C28H37ClN2O6 — CID 44661544

IUPAC3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC2C(=O)OC3CC4(C)CCCC(C)C4=CC32)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C26H35ClN2O2.C2H2O4/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2;3-1(4)2(5)6/h6-7,13-14,17,20-21,24H,4-5,8-12,15-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAFEXSPSOEKIKMB-UHFFFAOYSA-N
MW533.07 g/mol
LogP1.49
Rot. Bonds3

About 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate (PubChem CID 44661544) has the molecular formula C28H37ClN2O6 and a molecular weight of 533.07 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate
PubChem CID44661544
Molecular FormulaC28H37ClN2O6
Molecular Weight533.07 g/mol
Exact Mass532.23
IUPAC Name3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC2C(=O)OC3CC4(C)CCCC(C)C4=CC32)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C26H35ClN2O2.C2H2O4/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2;3-1(4)2(5)6/h6-7,13-14,17,20-21,24H,4-5,8-12,15-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAFEXSPSOEKIKMB-UHFFFAOYSA-N
XLogP1.49
TPSA111.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.07
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate with MolForge

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Related Compounds

(3S,3aR,5S,8aR,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572800
ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazin-4-ium-1-carboxylate
CID 1427369
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11876917
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872718
(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11860592
3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3821431
(3S,3aS,5S,8aR,9aR)-3-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163078479
(3S,3aR,5S,8aR,9aR)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11914194
(3R,3aS,5R,8aS,9aR)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163014437
3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3717077
(3S,3aS,5R,8aS,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162871245
(1R,9R)-11-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50904107

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate?
The IUPAC name of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate (CID 44661544) is 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate?
The canonical SMILES for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate is Cc1ccc(Cl)cc1N1CC[NH+](CC2C(=O)OC3CC4(C)CCCC(C)C4=CC32)CC1.O=C([O-])C(=O)O.
What is the InChIKey of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate?
The InChIKey is AFEXSPSOEKIKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2.C2H2O4/c1-17-5-4-8-26(3)15-24-20(14-22(17)26)21(25(30)31-24)16-28-9-11-29(12-10-28)23-13-19(27)7-6-18(23)2;3-1(4)2(5)6/h6-7,13-14,17,20-21,24H,4-5,8-12,15-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate?
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate has a molecular weight of 533.07 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44661544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).