ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate

C15H22O4 — CID 122375867

IUPACethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)C(O)=C2CCCCC[C@@H]21
InChIInChI=1S/C15H22O4/c1-3-15(14(18)19-4-2)11-9-7-5-6-8-10(11)12(16)13(15)17/h11,16H,3-9H2,1-2H3/t11-,15-/m0/s1
InChIKeyPCFGPIYZTATUFB-NHYWBVRUSA-N
MW266.34 g/mol
LogP2.92
Rot. Bonds3

About ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate

ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate (PubChem CID 122375867) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate
PubChem CID122375867
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nameethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)C(O)=C2CCCCC[C@@H]21
InChIInChI=1S/C15H22O4/c1-3-15(14(18)19-4-2)11-9-7-5-6-8-10(11)12(16)13(15)17/h11,16H,3-9H2,1-2H3/t11-,15-/m0/s1
InChIKeyPCFGPIYZTATUFB-NHYWBVRUSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.92
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,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate?
The IUPAC name of ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate (CID 122375867) is ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate.
What is the SMILES notation for ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate?
The canonical SMILES for ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate is CCOC(=O)[C@]1(CC)C(=O)C(O)=C2CCCCC[C@@H]21.
What is the InChIKey of ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate?
The InChIKey is PCFGPIYZTATUFB-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H22O4/c1-3-15(14(18)19-4-2)11-9-7-5-6-8-10(11)12(16)13(15)17/h11,16H,3-9H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate?
ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,8aS)-1-ethyl-3-hydroxy-2-oxo-4,5,6,7,8,8a-hexahydroazulene-1-carboxylate is sourced from PubChem (CID 122375867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).