ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate

C14H22O4 — CID 102124939

IUPACethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)C(O)=C(C)[C@]1(C)C(C)C
InChIInChI=1S/C14H22O4/c1-7-18-12(17)14(6)11(16)10(15)9(4)13(14,5)8(2)3/h8,15H,7H2,1-6H3/t13-,14-/m0/s1
InChIKeyABRSJURBUSOTIF-KBPBESRZSA-N
MW254.33 g/mol
LogP2.63
Rot. Bonds3

About ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate

ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate (PubChem CID 102124939) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate
PubChem CID102124939
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Nameethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C(=O)C(O)=C(C)[C@]1(C)C(C)C
InChIInChI=1S/C14H22O4/c1-7-18-12(17)14(6)11(16)10(15)9(4)13(14,5)8(2)3/h8,15H,7H2,1-6H3/t13-,14-/m0/s1
InChIKeyABRSJURBUSOTIF-KBPBESRZSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate (CID 102124939) is ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@]1(C)C(=O)C(O)=C(C)[C@]1(C)C(C)C.
What is the InChIKey of ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate?
The InChIKey is ABRSJURBUSOTIF-KBPBESRZSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-18-12(17)14(6)11(16)10(15)9(4)13(14,5)8(2)3/h8,15H,7H2,1-6H3/t13-,14-/m0/s1.
What are the key properties of ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate?
ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S)-4-hydroxy-1,2,3-trimethyl-5-oxo-2-propan-2-ylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 102124939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).