ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate

C15H20O3 — CID 155929216

IUPACethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
SMILESC=C(C)C1CC[C@H]2C(=C)C[C@]1(C(=O)OCC)C2=O
InChIInChI=1S/C15H20O3/c1-5-18-14(17)15-8-10(4)11(13(15)16)6-7-12(15)9(2)3/h11-12H,2,4-8H2,1,3H3/t11-,12?,15+/m0/s1
InChIKeyDKROGXYUKPONSW-CPNOVKFWSA-N
MW248.32 g/mol
LogP2.67
Rot. Bonds3

About ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate

ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate (PubChem CID 155929216) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
PubChem CID155929216
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate
SMILESC=C(C)C1CC[C@H]2C(=C)C[C@]1(C(=O)OCC)C2=O
InChIInChI=1S/C15H20O3/c1-5-18-14(17)15-8-10(4)11(13(15)16)6-7-12(15)9(2)3/h11-12H,2,4-8H2,1,3H3/t11-,12?,15+/m0/s1
InChIKeyDKROGXYUKPONSW-CPNOVKFWSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.67
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 (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate with MolForge

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Related Compounds

ethyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179727
propyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179728
butyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179729
(1R,5S,10R,11R,14S)-6,6,10-trimethyl-15-methylidene-3-oxatetracyclo[12.2.1.01,11.05,10]heptadecane-2,16-dione
CID 145985427
Methyl 7,7-dimethyl-3-methylidene-2-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 44396038
3-[(1R,4R,5R,6S,9S)-10-(ethoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
CID 122179738
methyl 3-[(1R,4R,5R,6S,9S)-10-(methoxymethyl)-5-methyl-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
CID 122179742
[(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
Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012
3-[(1S,2S,5R)-6-methylidene-4-oxo-2-prop-1-en-2-yl-1-bicyclo[3.2.1]octanyl]propyl 2,2-dimethylpropanoate
CID 10710698

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate (CID 155929216) is ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate is C=C(C)C1CC[C@H]2C(=C)C[C@]1(C(=O)OCC)C2=O.
What is the InChIKey of ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is DKROGXYUKPONSW-CPNOVKFWSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-18-14(17)15-8-10(4)11(13(15)16)6-7-12(15)9(2)3/h11-12H,2,4-8H2,1,3H3/t11-,12?,15+/m0/s1.
What are the key properties of ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate?
ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-6-methylidene-8-oxo-2-prop-1-en-2-ylbicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 155929216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).