ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate

C13H22O4 — CID 15145481

IUPACethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)C(=O)O[C@]1(C)C(C)C
InChIInChI=1S/C13H22O4/c1-7-16-10(14)9-12(4,5)11(15)17-13(9,6)8(2)3/h8-9H,7H2,1-6H3/t9-,13+/m0/s1
InChIKeyLLQPYSKETSMOHM-TVQRCGJNSA-N
MW242.31 g/mol
LogP2.16
Rot. Bonds3

About ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate

ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate (PubChem CID 15145481) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate
PubChem CID15145481
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(C)(C)C(=O)O[C@]1(C)C(C)C
InChIInChI=1S/C13H22O4/c1-7-16-10(14)9-12(4,5)11(15)17-13(9,6)8(2)3/h8-9H,7H2,1-6H3/t9-,13+/m0/s1
InChIKeyLLQPYSKETSMOHM-TVQRCGJNSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-5-oxo-2-propan-2-yl-2-prop-2-enyloxolane-3-carboxylate
CID 23260485
ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
CID 11310404
ethyl 2-amino-3,3-diethyl-2-methylcyclopropane-1-carboxylate
CID 70539295
ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate
CID 134876877
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
ethyl 3-iodo-2,2-dimethyl-6-propan-2-yl-3,4-dihydropyran-5-carboxylate
CID 11035552
ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate
CID 102240659
ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
CID 66867779
ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 6546527
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
2-[2-(2-ethoxy-2-oxoethyl)-3-oxooxiran-2-yl]acetic acid
CID 21477334
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate?
The IUPAC name of ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate (CID 15145481) is ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate is CCOC(=O)[C@H]1C(C)(C)C(=O)O[C@]1(C)C(C)C.
What is the InChIKey of ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate?
The InChIKey is LLQPYSKETSMOHM-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-16-10(14)9-12(4,5)11(15)17-13(9,6)8(2)3/h8-9H,7H2,1-6H3/t9-,13+/m0/s1.
What are the key properties of ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate?
ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2,4,4-trimethyl-5-oxo-2-propan-2-yloxolane-3-carboxylate is sourced from PubChem (CID 15145481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).