methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate

C10H14O4 — CID 101063156

IUPACmethyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C)[C@@](C)(O)[C@H](C)C1=O
InChIInChI=1S/C10H14O4/c1-5-7(9(12)14-4)8(11)6(2)10(5,3)13/h6,13H,1-4H3/t6-,10-/m1/s1
InChIKeyGNHJKFYGWLBYOK-LHLIQPBNSA-N
MW198.22 g/mol
LogP0.45
Rot. Bonds1

About methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate

methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate (PubChem CID 101063156) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate
PubChem CID101063156
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C)[C@@](C)(O)[C@H](C)C1=O
InChIInChI=1S/C10H14O4/c1-5-7(9(12)14-4)8(11)6(2)10(5,3)13/h6,13H,1-4H3/t6-,10-/m1/s1
InChIKeyGNHJKFYGWLBYOK-LHLIQPBNSA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-hydroxy-2,7-dimethyl-6-oxooxepine-3,4-dicarboxylate
CID 54690705
methyl 2-methyl-4-oxofuran-3-carboxylate
CID 91619935
tetramethyl (1R,6R,6aS)-2-hydroxy-5-oxo-6,6a-dihydro-1H-pentalene-1,3,4,6-tetracarboxylate
CID 92642845
dimethyl 4,4-dimethyl-5-oxo-1H-pyrrole-2,3-dicarboxylate
CID 163215163
tetramethyl (1S,2R,3S,4R,7S,8S,9R,10R)-1,4-dimethyl-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658181
methyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 10965493
dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 44515190
sodium 1,3,4,6-tetrakis(methoxycarbonyl)-5-oxo-1,5,6,6a-tetrahydro-2-pentalenolate
CID 126960151
methyl 2-methyl-5-propan-2-ylidenecyclopenta-1,3-diene-1-carboxylate
CID 121219205
methyl 2-ethyl-4,4-dimethyl-5-oxocyclopentene-1-carboxylate
CID 13293789
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl thiirene-2,3-dicarboxylate
CID 71322546

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate (CID 101063156) is methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate is COC(=O)C1=C(C)[C@@](C)(O)[C@H](C)C1=O.
What is the InChIKey of methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is GNHJKFYGWLBYOK-LHLIQPBNSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-7(9(12)14-4)8(11)6(2)10(5,3)13/h6,13H,1-4H3/t6-,10-/m1/s1.
What are the key properties of methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate?
methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-hydroxy-2,3,4-trimethyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 101063156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).