ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate

C11H14O4 — CID 11031088

IUPACethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C2CC[C@@H](O)[C@@H]21
InChIInChI=1S/C11H14O4/c1-2-15-11(14)10-8(13)5-6-3-4-7(12)9(6)10/h5,7,9-10,12H,2-4H2,1H3/t7-,9-,10+/m1/s1
InChIKeyXFLUCYHVUDHHPP-QNSHHTMESA-N
MW210.23 g/mol
LogP0.45
Rot. Bonds2

About ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate

ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 11031088) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID11031088
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C=C2CC[C@@H](O)[C@@H]21
InChIInChI=1S/C11H14O4/c1-2-15-11(14)10-8(13)5-6-3-4-7(12)9(6)10/h5,7,9-10,12H,2-4H2,1H3/t7-,9-,10+/m1/s1
InChIKeyXFLUCYHVUDHHPP-QNSHHTMESA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate with MolForge

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Related Compounds

ethyl (1R,6R,6aR)-5,5-dimethyl-2-oxo-6-tri(propan-2-yl)silyloxy-1,4,6,6a-tetrahydropentalene-1-carboxylate
CID 11090528
diethyl (1R,2S,3S)-2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 86330629
diethyl 2-ethyl-4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 72710280
ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate
CID 849578
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl 2,6-dihydroxy-3,5-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 154155166
ethyl 3-(4-chlorophenyl)-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate
CID 139604107
ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 34175728
ethyl 3-oxobicyclo[4.1.0]heptane-2-carboxylate
CID 118105566
diethyl 3-methyl-5-oxocyclohex-3-ene-1,2-dicarboxylate
CID 132821028
ethyl (1S,6S)-4,6-bis(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate
CID 7104570

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 11031088) is ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate is CCOC(=O)[C@H]1C(=O)C=C2CC[C@@H](O)[C@@H]21.
What is the InChIKey of ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is XFLUCYHVUDHHPP-QNSHHTMESA-N. The full InChI is InChI=1S/C11H14O4/c1-2-15-11(14)10-8(13)5-6-3-4-7(12)9(6)10/h5,7,9-10,12H,2-4H2,1H3/t7-,9-,10+/m1/s1.
What are the key properties of ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate?
ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6R,6aR)-6-hydroxy-2-oxo-4,5,6,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 11031088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).