ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

C11H16O4 — CID 10632316

IUPACethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@]1(O)C(=O)CC2
InChIInChI=1S/C11H16O4/c1-2-15-9(13)10-5-3-6-11(10,14)8(12)4-7-10/h14H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeyLMQTXTHCMBPHNP-QWRGUYRKSA-N
MW212.24 g/mol
LogP0.81
Rot. Bonds2

About ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate

ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (PubChem CID 10632316) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
PubChem CID10632316
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@]1(O)C(=O)CC2
InChIInChI=1S/C11H16O4/c1-2-15-9(13)10-5-3-6-11(10,14)8(12)4-7-10/h14H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeyLMQTXTHCMBPHNP-QWRGUYRKSA-N
XLogP0.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate (CID 10632316) is ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is CCOC(=O)[C@@]12CCC[C@]1(O)C(=O)CC2.
What is the InChIKey of ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
The InChIKey is LMQTXTHCMBPHNP-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-15-9(13)10-5-3-6-11(10,14)8(12)4-7-10/h14H,2-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate?
ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aR)-6a-hydroxy-6-oxo-2,3,4,5-tetrahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 10632316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).