methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C12H16O3 — CID 135042390

IUPACmethyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C=CC1C(=O)C2C
InChIInChI=1S/C12H16O3/c1-7-8-4-5-9(10(7)13)12(2,6-8)11(14)15-3/h4-5,7-9H,6H2,1-3H3/t7?,8?,9?,12-/m0/s1
InChIKeyRFLYAKLLPIDZOU-YAIDBFCLSA-N
MW208.26 g/mol
LogP1.58
Rot. Bonds1

About methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 135042390) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID135042390
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C=CC1C(=O)C2C
InChIInChI=1S/C12H16O3/c1-7-8-4-5-9(10(7)13)12(2,6-8)11(14)15-3/h4-5,7-9H,6H2,1-3H3/t7?,8?,9?,12-/m0/s1
InChIKeyRFLYAKLLPIDZOU-YAIDBFCLSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
Methyl isodextropimarate
CID 13710744
4-Isopropyl-7-methyl-3a,4,7,7a-tetrahydro-4,7-ethanoisobenzofuran-1,3-dione
CID 3092153
Methyl dihydroabietate
CID 22216196
1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
Oblongolide
CID 176630
methyl (1R,4aS,4bR,7R,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 73350768
Methyl 1-methyl-4-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 106713
9beta-Pimara-7,15-dien-19-oate
CID 56927945

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 135042390) is methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@]1(C)CC2C=CC1C(=O)C2C.
What is the InChIKey of methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is RFLYAKLLPIDZOU-YAIDBFCLSA-N. The full InChI is InChI=1S/C12H16O3/c1-7-8-4-5-9(10(7)13)12(2,6-8)11(14)15-3/h4-5,7-9H,6H2,1-3H3/t7?,8?,9?,12-/m0/s1.
What are the key properties of methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,8-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 135042390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).