[(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate

C13H20O5 — CID 170990400

IUPAC[(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)[C@@H]1O
InChIInChI=1S/C13H20O5/c1-6-7(2)12(16)18-13(4)10(14)8(3)9(17-5)11(13)15/h7,11,15H,6H2,1-5H3/t7-,11-,13+/m0/s1
InChIKeyHASCVSPVPIKYFT-LCHGKGQCSA-N
MW256.30 g/mol
LogP1.20
Rot. Bonds4

About [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate

[(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate (PubChem CID 170990400) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate
PubChem CID170990400
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)[C@@H]1O
InChIInChI=1S/C13H20O5/c1-6-7(2)12(16)18-13(4)10(14)8(3)9(17-5)11(13)15/h7,11,15H,6H2,1-5H3/t7-,11-,13+/m0/s1
InChIKeyHASCVSPVPIKYFT-LCHGKGQCSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate (CID 170990400) is [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)[C@@H]1O.
What is the InChIKey of [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate?
The InChIKey is HASCVSPVPIKYFT-LCHGKGQCSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-7(2)12(16)18-13(4)10(14)8(3)9(17-5)11(13)15/h7,11,15H,6H2,1-5H3/t7-,11-,13+/m0/s1.
What are the key properties of [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate?
[(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate has a molecular weight of 256.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 170990400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).