1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid

C14H26O5S — CID 91330362

IUPAC1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid
SMILESCC([C@@H]1C[C@H](CC(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)O
InChIInChI=1S/C14H26O5S/c1-9(20(16,17)18)11-7-10(14(11,5)6)8-12(15)19-13(2,3)4/h9-11H,7-8H2,1-6H3,(H,16,17,18)/t9?,10-,11+/m1/s1
InChIKeyZKHJADKJKNJDPW-ZOCYIJKUSA-N
MW306.42 g/mol
LogP2.66
Rot. Bonds4

About 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid

1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid (PubChem CID 91330362) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid
PubChem CID91330362
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Name1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid
SMILESCC([C@@H]1C[C@H](CC(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)O
InChIInChI=1S/C14H26O5S/c1-9(20(16,17)18)11-7-10(14(11,5)6)8-12(15)19-13(2,3)4/h9-11H,7-8H2,1-6H3,(H,16,17,18)/t9?,10-,11+/m1/s1
InChIKeyZKHJADKJKNJDPW-ZOCYIJKUSA-N
XLogP2.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid with MolForge

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Related Compounds

cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 68592904
tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate
CID 161354279
tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 11186791
tert-butyl 2-[6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22946904
tert-butyl 2-[(4R)-6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59346953
tert-butyl 2-[2-[methyl(propan-2-yl)amino]ethylamino]acetate
CID 62641218
tert-butyl 2-[2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate
CID 21357616
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
tert-butyl 2-(1-azoniabicyclo[2.2.2]octan-2-yl)acetate
CID 173485695
tert-butyl 3-[2-[methyl(propan-2-yl)amino]ethylamino]propanoate
CID 103249343

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid?
The IUPAC name of 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid (CID 91330362) is 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid.
What is the SMILES notation for 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid?
The canonical SMILES for 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid is CC([C@@H]1C[C@H](CC(=O)OC(C)(C)C)C1(C)C)S(=O)(=O)O.
What is the InChIKey of 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid?
The InChIKey is ZKHJADKJKNJDPW-ZOCYIJKUSA-N. The full InChI is InChI=1S/C14H26O5S/c1-9(20(16,17)18)11-7-10(14(11,5)6)8-12(15)19-13(2,3)4/h9-11H,7-8H2,1-6H3,(H,16,17,18)/t9?,10-,11+/m1/s1.
What are the key properties of 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid?
1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid has a molecular weight of 306.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid is sourced from PubChem (CID 91330362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).