2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate

C23H36N2O6 — CID 11070163

IUPAC2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCONC[C@H]1CC[C@]2(O)C[C@@H](c3ccccc3)CC[C@]12C.O=C([O-])C(=O)O
InChIInChI=1S/C21H34N2O2.C2H2O4/c1-20-11-9-18(17-7-5-4-6-8-17)15-21(20,24)12-10-19(20)16-22-25-14-13-23(2)3;3-1(4)2(5)6/h4-8,18-19,22,24H,9-16H2,1-3H3;(H,3,4)(H,5,6)/t18-,19+,20+,21-;/m0./s1
InChIKeyFXSXFXJQAHMAQB-DEUCCPJSSA-N
MW436.55 g/mol
LogP-0.41
Rot. Bonds7

About 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate

2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate (PubChem CID 11070163) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate
PubChem CID11070163
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Name2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](C)CCONC[C@H]1CC[C@]2(O)C[C@@H](c3ccccc3)CC[C@]12C.O=C([O-])C(=O)O
InChIInChI=1S/C21H34N2O2.C2H2O4/c1-20-11-9-18(17-7-5-4-6-8-17)15-21(20,24)12-10-19(20)16-22-25-14-13-23(2)3;3-1(4)2(5)6/h4-8,18-19,22,24H,9-16H2,1-3H3;(H,3,4)(H,5,6)/t18-,19+,20+,21-;/m0./s1
InChIKeyFXSXFXJQAHMAQB-DEUCCPJSSA-N
XLogP-0.41
TPSA123.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate (CID 11070163) is 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate is C[NH+](C)CCONC[C@H]1CC[C@]2(O)C[C@@H](c3ccccc3)CC[C@]12C.O=C([O-])C(=O)O.
What is the InChIKey of 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is FXSXFXJQAHMAQB-DEUCCPJSSA-N. The full InChI is InChI=1S/C21H34N2O2.C2H2O4/c1-20-11-9-18(17-7-5-4-6-8-17)15-21(20,24)12-10-19(20)16-22-25-14-13-23(2)3;3-1(4)2(5)6/h4-8,18-19,22,24H,9-16H2,1-3H3;(H,3,4)(H,5,6)/t18-,19+,20+,21-;/m0./s1.
What are the key properties of 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate?
2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 436.55 g/mol, XLogP of -0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3aS,5S,7aR)-3a-hydroxy-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methylamino]oxyethyl-dimethylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 11070163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).