methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate

C15H22O3 — CID 164781582

IUPACmethyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESC=C(C)[C@@H]1C[C@H]2[C@H](C)C(=O)[C@@]1(C)C[C@@H]2C(=O)OC
InChIInChI=1S/C15H22O3/c1-8(2)12-6-10-9(3)13(16)15(12,4)7-11(10)14(17)18-5/h9-12H,1,6-7H2,2-5H3/t9-,10-,11-,12-,15-/m0/s1
InChIKeyDWUXDLBITAMWNL-VSBZFQJLSA-N
MW250.34 g/mol
LogP2.60
Rot. Bonds2

About methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate

methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate (PubChem CID 164781582) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
PubChem CID164781582
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
SMILESC=C(C)[C@@H]1C[C@H]2[C@H](C)C(=O)[C@@]1(C)C[C@@H]2C(=O)OC
InChIInChI=1S/C15H22O3/c1-8(2)12-6-10-9(3)13(16)15(12,4)7-11(10)14(17)18-5/h9-12H,1,6-7H2,2-5H3/t9-,10-,11-,12-,15-/m0/s1
InChIKeyDWUXDLBITAMWNL-VSBZFQJLSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1S,4aR,4bS,8aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 163046016
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11255232
methyl (1S,4aR,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxohexyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 102239830
methyl (1R,4aS,4bR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
CID 162879111
methyl (1R,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxohexyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162887447
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxohexyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162887448
methyl (1S,4aR,5S,8aR)-5-(3,3-dimethyl-5-oxohexyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162949345
rac-methyl (1R,2R,4R)-2-methyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 21677765
methyl 1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14060420
Methyl 1,5,5-trimethyl-8-oxobicyclo[2.2.2]octane-2-carboxylate
CID 12453955
[(1R,2S,4S)-2-(2-methoxy-2-oxoethyl)-5-methylidene-1-bicyclo[2.2.2]octanyl]methyl 2,2-dimethylpropanoate
CID 44127433
methyl (1S,4S,9S,10R,13R)-5,9-dimethyl-14-methylidene-12-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 134845465

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate (CID 164781582) is methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate is C=C(C)[C@@H]1C[C@H]2[C@H](C)C(=O)[C@@]1(C)C[C@@H]2C(=O)OC.
What is the InChIKey of methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DWUXDLBITAMWNL-VSBZFQJLSA-N. The full InChI is InChI=1S/C15H22O3/c1-8(2)12-6-10-9(3)13(16)15(12,4)7-11(10)14(17)18-5/h9-12H,1,6-7H2,2-5H3/t9-,10-,11-,12-,15-/m0/s1.
What are the key properties of methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate?
methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,6S,8S)-4,6-dimethyl-5-oxo-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 164781582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).