ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate

C13H18O3 — CID 139250191

IUPACethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@H]1C=CC=C2OC
InChIInChI=1S/C13H18O3/c1-3-16-13(14)11-8-10-7-9(11)5-4-6-12(10)15-2/h4-6,9-11H,3,7-8H2,1-2H3/t9-,10-,11-/m1/s1
InChIKeyWCFRERVDPIVSJK-GMTAPVOTSA-N
MW222.28 g/mol
LogP2.29
Rot. Bonds3

About ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate

ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate (PubChem CID 139250191) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
PubChem CID139250191
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@H]1C=CC=C2OC
InChIInChI=1S/C13H18O3/c1-3-16-13(14)11-8-10-7-9(11)5-4-6-12(10)15-2/h4-6,9-11H,3,7-8H2,1-2H3/t9-,10-,11-/m1/s1
InChIKeyWCFRERVDPIVSJK-GMTAPVOTSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250182
ethyl (1R,6S,7S,9S)-9-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250183
ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 10856310
ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250184
ethyl (1R,6R,7S)-5-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250186
ethyl (1R,6S,7S)-4-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250187
ethyl (1R,6S,7R)-1-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250189
ethyl (1R,6S,7R)-3-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250192
methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 11344329
tert-butyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 15537183
ethyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 101088348
butyl (1R,6R,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 101088350

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The IUPAC name of ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate (CID 139250191) is ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate.
What is the SMILES notation for ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The canonical SMILES for ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate is CCOC(=O)[C@@H]1C[C@H]2C[C@H]1C=CC=C2OC.
What is the InChIKey of ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The InChIKey is WCFRERVDPIVSJK-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-16-13(14)11-8-10-7-9(11)5-4-6-12(10)15-2/h4-6,9-11H,3,7-8H2,1-2H3/t9-,10-,11-/m1/s1.
What are the key properties of ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S,7R)-2-methoxybicyclo[4.2.1]nona-2,4-diene-7-carboxylate is sourced from PubChem (CID 139250191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).