[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium

C14H22NO5S+ — CID 11946783

IUPAC[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium
SMILESCOc1ccc(OC)c([C@@H](C)[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)c1
InChIInChI=1S/C14H21NO5S/c1-9(15-12-7-21(17,18)8-13(12)16)11-6-10(19-2)4-5-14(11)20-3/h4-6,9,12-13,15-16H,7-8H2,1-3H3/p+1/t9-,12+,13+/m1/s1
InChIKeyAYTDWXOWMXYDFL-ICCXJUOJSA-O
MW316.40 g/mol
LogP-0.51
Rot. Bonds5

About [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium

[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium (PubChem CID 11946783) has the molecular formula C14H22NO5S+ and a molecular weight of 316.40 g/mol. Its IUPAC name is [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium
PubChem CID11946783
Molecular FormulaC14H22NO5S+
Molecular Weight316.40 g/mol
Exact Mass316.12
IUPAC Name[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium
SMILESCOc1ccc(OC)c([C@@H](C)[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)c1
InChIInChI=1S/C14H21NO5S/c1-9(15-12-7-21(17,18)8-13(12)16)11-6-10(19-2)4-5-14(11)20-3/h4-6,9,12-13,15-16H,7-8H2,1-3H3/p+1/t9-,12+,13+/m1/s1
InChIKeyAYTDWXOWMXYDFL-ICCXJUOJSA-O
XLogP-0.51
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethoxyphenyl)propanal
CID 596766
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
CID 66289214
1-(2,5-dimethoxyphenyl)-3,5,5-trimethylhexan-1-ol
CID 61101083
(1R)-1-(2,5-dimethoxyphenyl)ethane-1,2-diol
CID 51666215
3-(2,5-dimethoxyphenyl)pentane-2,4-dione
CID 98661157
2-[cyclohexyl-(2,5-dimethoxyphenyl)methyl]-1,4-dimethoxybenzene
CID 70442578
methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
CID 112501653
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]azanium
CID 23238192

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium?
The IUPAC name of [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium (CID 11946783) is [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium.
What is the SMILES notation for [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium?
The canonical SMILES for [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium is COc1ccc(OC)c([C@@H](C)[NH2+][C@H]2CS(=O)(=O)C[C@@H]2O)c1.
What is the InChIKey of [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium?
The InChIKey is AYTDWXOWMXYDFL-ICCXJUOJSA-O. The full InChI is InChI=1S/C14H21NO5S/c1-9(15-12-7-21(17,18)8-13(12)16)11-6-10(19-2)4-5-14(11)20-3/h4-6,9,12-13,15-16H,7-8H2,1-3H3/p+1/t9-,12+,13+/m1/s1.
What are the key properties of [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium?
[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium has a molecular weight of 316.40 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-dimethoxyphenyl)ethyl]-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]azanium is sourced from PubChem (CID 11946783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).