ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate

C15H20O4 — CID 46176583

IUPACethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1CC[C@H]2C(C=O)CCCC(=O)[C@@]12C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-19-14(18)15-10(2)7-8-12(15)11(9-16)5-4-6-13(15)17/h9,11-12H,2-8H2,1H3/t11?,12-,15+/m0/s1
InChIKeyHMSZYVZYPIVICR-WQKBPTQTSA-N
MW264.32 g/mol
LogP2.07
Rot. Bonds3

About ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate

ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate (PubChem CID 46176583) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
PubChem CID46176583
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
SMILESC=C1CC[C@H]2C(C=O)CCCC(=O)[C@@]12C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-19-14(18)15-10(2)7-8-12(15)11(9-16)5-4-6-13(15)17/h9,11-12H,2-8H2,1H3/t11?,12-,15+/m0/s1
InChIKeyHMSZYVZYPIVICR-WQKBPTQTSA-N
XLogP2.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
cis-ethyl (1S,2R)-2-ethyl-1-methyl-6-oxocyclohexane-1-carboxylate
CID 10330815
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
ethyl (3aR,7aR)-7a-hydroxy-7-oxo-1,2,3,4,5,6-hexahydroindene-3a-carboxylate
CID 10900315
ethyl (1S)-1-[(E)-4-ethoxy-4-oxobut-2-enoyl]-2-oxocyclopentane-1-carboxylate
CID 10826734
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
cis-ethyl (1R,2R)-2-methyl-5-oxo-1-(2-oxoethyl)cyclopentane-1-carboxylate
CID 134967196

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The IUPAC name of ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate (CID 46176583) is ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate is C=C1CC[C@H]2C(C=O)CCCC(=O)[C@@]12C(=O)OCC.
What is the InChIKey of ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
The InChIKey is HMSZYVZYPIVICR-WQKBPTQTSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-19-14(18)15-10(2)7-8-12(15)11(9-16)5-4-6-13(15)17/h9,11-12H,2-8H2,1H3/t11?,12-,15+/m0/s1.
What are the key properties of ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate?
ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aS)-8-formyl-3-methylidene-4-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate is sourced from PubChem (CID 46176583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).