ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate

C13H18O3 — CID 10889491

IUPACethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCCC(=O)[C@]12C(=O)OCC
InChIInChI=1S/C13H18O3/c1-3-16-12(15)13-9(2)7-8-10(13)5-4-6-11(13)14/h10H,2-8H2,1H3/t10-,13-/m0/s1
InChIKeySHGXLRFKOUPHTD-GWCFXTLKSA-N
MW222.28 g/mol
LogP2.26
Rot. Bonds2

About ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate

ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate (PubChem CID 10889491) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
PubChem CID10889491
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
SMILESC=C1CC[C@@H]2CCCC(=O)[C@]12C(=O)OCC
InChIInChI=1S/C13H18O3/c1-3-16-12(15)13-9(2)7-8-10(13)5-4-6-11(13)14/h10H,2-8H2,1H3/t10-,13-/m0/s1
InChIKeySHGXLRFKOUPHTD-GWCFXTLKSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate with MolForge

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Related Compounds

[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
CID 197524
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
Methyl 7-methylenespiro[4.5]decane-6-carboxylate
CID 68725529
ethyl (3aR,7aS)-7a-hydroxy-2-methylidene-1,3,4,5,6,7-hexahydroindene-3a-carboxylate
CID 13285078
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
ethyl (3aR,6aR)-3-methylidene-4-oxo-2,5,6,6a-tetrahydro-1H-pentalene-3a-carboxylate
CID 15358060
methyl (3aR,9aS)-3-methylidene-4-oxo-1,2,5,6,7,8,9,9a-octahydrocyclopenta[8]annulene-3a-carboxylate
CID 15358062
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 15965690
3a,4-Dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione
CID 85340753
Methyl 1-acetyl-2-methylidenecyclohexane-1-carboxylate
CID 85613081

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate (CID 10889491) is ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate is C=C1CC[C@@H]2CCCC(=O)[C@]12C(=O)OCC.
What is the InChIKey of ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
The InChIKey is SHGXLRFKOUPHTD-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-16-12(15)13-9(2)7-8-10(13)5-4-6-11(13)14/h10H,2-8H2,1H3/t10-,13-/m0/s1.
What are the key properties of ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate?
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate is sourced from PubChem (CID 10889491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).