(3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid

C11H18O5 — CID 10585537

IUPAC(3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid
SMILESCC[C@]1([C@H](CC(=O)O)OC)C[C@H](C)OC1=O
InChIInChI=1S/C11H18O5/c1-4-11(6-7(2)16-10(11)14)8(15-3)5-9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8-,11+/m0/s1
InChIKeyZDWZOXHXDLBTIV-DKCNOQQISA-N
MW230.26 g/mol
LogP1.21
Rot. Bonds5

About (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid

(3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid (PubChem CID 10585537) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid
PubChem CID10585537
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid
SMILESCC[C@]1([C@H](CC(=O)O)OC)C[C@H](C)OC1=O
InChIInChI=1S/C11H18O5/c1-4-11(6-7(2)16-10(11)14)8(15-3)5-9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8-,11+/m0/s1
InChIKeyZDWZOXHXDLBTIV-DKCNOQQISA-N
XLogP1.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 706401
ethyl 5-methyl-2-oxo-3-propyloxolane-3-carboxylate
CID 3637605
2-(2,4-dimethyl-6-oxooxan-4-yl)acetic acid
CID 142927920
3-(2-methoxy-2-methylpropyl)-3,5-dimethyloxolan-2-one
CID 164773995
3-(2-bromoacetyl)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 71401739
(3,5-dioxo-4-phenyl-1,2,4-triazolidin-1-yl) 3-ethyl-5-methyl-2-oxooxolane-3-carboxylate
CID 25222343
3-[1-(1,3-ditert-butylimidazol-1-ium-2-yl)-5-hydroxy-3-methylidene-2-oxohexyl]-5-methyl-3-phosphanyloxolan-2-one
CID 177420114
(3S)-3-methoxybutanoic acid
CID 51374275
2-(dimethoxymethyl)butanedioic acid
CID 139917524
3-ethyl-3,4-dimethyloxetan-2-one
CID 87128552
methyl 5-(deuteriomethyl)-3-methyl-2-oxooxolane-3-carboxylate
CID 25216298
(3R,5S)-5-methyl-3-phenyl-3-propan-2-yloxolan-2-one
CID 11344999

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid?
The IUPAC name of (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid (CID 10585537) is (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid.
What is the SMILES notation for (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid?
The canonical SMILES for (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid is CC[C@]1([C@H](CC(=O)O)OC)C[C@H](C)OC1=O.
What is the InChIKey of (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid?
The InChIKey is ZDWZOXHXDLBTIV-DKCNOQQISA-N. The full InChI is InChI=1S/C11H18O5/c1-4-11(6-7(2)16-10(11)14)8(15-3)5-9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/t7-,8-,11+/m0/s1.
What are the key properties of (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid?
(3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R,5S)-3-ethyl-5-methyl-2-oxooxolan-3-yl]-3-methoxypropanoic acid is sourced from PubChem (CID 10585537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).