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

C11H14O2 — CID 11344329

IUPACmethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2
InChIInChI=1S/C11H14O2/c1-13-11(12)10-7-8-4-2-3-5-9(10)6-8/h2-5,8-10H,6-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyWYFWEGNPXIDCDP-AEJSXWLSSA-N
MW178.23 g/mol
LogP1.93
Rot. Bonds1

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

methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate (PubChem CID 11344329) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
PubChem CID11344329
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Namemethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2
InChIInChI=1S/C11H14O2/c1-13-11(12)10-7-8-4-2-3-5-9(10)6-8/h2-5,8-10H,6-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyWYFWEGNPXIDCDP-AEJSXWLSSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 5-norbornene-2-carboxylate
CID 24986
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
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
methyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11887463
Bicyclo[2.2.1]hept-2-en-5-ylacetoxy-methane
CID 22179016
Methyl 3-methylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 86603
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
methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10057701
Ethyl 5-norbornene-2-carboxylate, endo-
CID 10899051

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The IUPAC name of methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate (CID 11344329) is methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate.
What is the SMILES notation for methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The canonical SMILES for methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate is COC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2.
What is the InChIKey of methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The InChIKey is WYFWEGNPXIDCDP-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H14O2/c1-13-11(12)10-7-8-4-2-3-5-9(10)6-8/h2-5,8-10H,6-7H2,1H3/t8-,9+,10-/m0/s1.
What are the key properties of methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate has a molecular weight of 178.23 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate is sourced from PubChem (CID 11344329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).