methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate

C12H18O3 — CID 146185878

IUPACmethyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C=C1OC)C2(C)C
InChIInChI=1S/C12H18O3/c1-11(2)8-5-6-12(11,10(13)15-4)9(7-8)14-3/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
InChIKeyJMNCSNNRXWPBAF-PELKAZGASA-N
MW210.27 g/mol
LogP2.13
Rot. Bonds2

About methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate

methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 146185878) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID146185878
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C=C1OC)C2(C)C
InChIInChI=1S/C12H18O3/c1-11(2)8-5-6-12(11,10(13)15-4)9(7-8)14-3/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1
InChIKeyJMNCSNNRXWPBAF-PELKAZGASA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate with MolForge

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Related Compounds

Dehydroherbadysinolide
CID 15884891
3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 85448527
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 101886630
Methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 530353
methyl (1S,2S,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11263700
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
exo-Bicyclo[2.2.1]hept-5-en-2-carboxylic acid, 2-methyl, methyl ester
CID 6427520
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
methyl (1S,2R,4S)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11355685
5-Methyl-5-methoxycarbonylnorborn-2-en-2-yl acetate
CID 129769835
dimethyl (4aS,7S,7aR)-3,7-dimethyl-1-oxo-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 132539452
methyl (3aS,6aR)-2,6a-dimethyl-5,6-dihydro-4H-cyclopenta[b]furan-3a-carboxylate
CID 135015773

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 146185878) is methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate is COC(=O)[C@]12CC[C@H](C=C1OC)C2(C)C.
What is the InChIKey of methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is JMNCSNNRXWPBAF-PELKAZGASA-N. The full InChI is InChI=1S/C12H18O3/c1-11(2)8-5-6-12(11,10(13)15-4)9(7-8)14-3/h7-8H,5-6H2,1-4H3/t8-,12+/m1/s1.
What are the key properties of methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-2-methoxy-7,7-dimethylbicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 146185878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).