2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium

C26H35NO6S — CID 27105

IUPAC2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium
SMILESO=C([O-])C(=O)O.c1ccc2c(CC(CSCC[NH+]3CCOCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H33NO2S.C2H2O4/c1-2-9-24-21(5-1)6-3-7-22(24)17-20(18-23-8-4-13-27-23)19-28-16-12-25-10-14-26-15-11-25;3-1(4)2(5)6/h1-3,5-7,9,20,23H,4,8,10-19H2;(H,3,4)(H,5,6)
InChIKeyLSBDTLPTKCVJTA-UHFFFAOYSA-N
MW489.63 g/mol
LogP1.04
Rot. Bonds9

About 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium

2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium (PubChem CID 27105) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium
PubChem CID27105
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Name2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium
SMILESO=C([O-])C(=O)O.c1ccc2c(CC(CSCC[NH+]3CCOCC3)CC3CCCO3)cccc2c1
InChIInChI=1S/C24H33NO2S.C2H2O4/c1-2-9-24-21(5-1)6-3-7-22(24)17-20(18-23-8-4-13-27-23)19-28-16-12-25-10-14-26-15-11-25;3-1(4)2(5)6/h1-3,5-7,9,20,23H,4,8,10-19H2;(H,3,4)(H,5,6)
InChIKeyLSBDTLPTKCVJTA-UHFFFAOYSA-N
XLogP1.04
TPSA100.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium?
The IUPAC name of 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium (CID 27105) is 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium is O=C([O-])C(=O)O.c1ccc2c(CC(CSCC[NH+]3CCOCC3)CC3CCCO3)cccc2c1.
What is the InChIKey of 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium?
The InChIKey is LSBDTLPTKCVJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2S.C2H2O4/c1-2-9-24-21(5-1)6-3-7-22(24)17-20(18-23-8-4-13-27-23)19-28-16-12-25-10-14-26-15-11-25;3-1(4)2(5)6/h1-3,5-7,9,20,23H,4,8,10-19H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium?
2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium has a molecular weight of 489.63 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;4-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethyl]morpholin-4-ium is sourced from PubChem (CID 27105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).