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

C13H18O2 — CID 139250184

IUPACethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@]1(C)C2
InChIInChI=1S/C13H18O2/c1-3-15-12(14)11-8-10-6-4-5-7-13(11,2)9-10/h4-7,10-11H,3,8-9H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyZWRMYFGSNRRXOW-DMDPSCGWSA-N
MW206.28 g/mol
LogP2.71
Rot. Bonds2

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

ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate (PubChem CID 139250184) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate
PubChem CID139250184
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nameethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@]1(C)C2
InChIInChI=1S/C13H18O2/c1-3-15-12(14)11-8-10-6-4-5-7-13(11,2)9-10/h4-7,10-11H,3,8-9H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyZWRMYFGSNRRXOW-DMDPSCGWSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148
Methyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 530353
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-methyl-, ethyl ester
CID 106865
Ethyl 5-norbornene-2-carboxylate, exo-
CID 92139829
ethyl (1R,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
CID 139250182

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The IUPAC name of ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate (CID 139250184) is ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The canonical SMILES for ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate is CCOC(=O)[C@H]1C[C@@H]2C=CC=C[C@]1(C)C2.
What is the InChIKey of ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The InChIKey is ZWRMYFGSNRRXOW-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-15-12(14)11-8-10-6-4-5-7-13(11,2)9-10/h4-7,10-11H,3,8-9H2,1-2H3/t10-,11+,13+/m0/s1.
What are the key properties of ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate has a molecular weight of 206.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S,7S)-6-methylbicyclo[4.2.1]nona-2,4-diene-7-carboxylate is sourced from PubChem (CID 139250184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).