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

C12H16O2 — CID 10856310

IUPACethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2
InChIInChI=1S/C12H16O2/c1-2-14-12(13)11-8-9-5-3-4-6-10(11)7-9/h3-6,9-11H,2,7-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyZJMWQAXVDUXPRY-AXFHLTTASA-N
MW192.26 g/mol
LogP2.32
Rot. Bonds2

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

ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate (PubChem CID 10856310) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
PubChem CID10856310
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Nameethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2
InChIInChI=1S/C12H16O2/c1-2-14-12(13)11-8-9-5-3-4-6-10(11)7-9/h3-6,9-11H,2,7-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyZJMWQAXVDUXPRY-AXFHLTTASA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate with MolForge

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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
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
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, 1,1-dimethylethyl ester
CID 15607334
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
Diethyl bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 250483
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 (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11887463
Methyl 3-methylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 86603

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The IUPAC name of ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate (CID 10856310) is ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The canonical SMILES for ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate is CCOC(=O)[C@H]1C[C@H]2C=CC=C[C@@H]1C2.
What is the InChIKey of ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
The InChIKey is ZJMWQAXVDUXPRY-AXFHLTTASA-N. The full InChI is InChI=1S/C12H16O2/c1-2-14-12(13)11-8-9-5-3-4-6-10(11)7-9/h3-6,9-11H,2,7-8H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate?
ethyl (1S,6S,7S)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate has a molecular weight of 192.26 g/mol, XLogP of 2.32, 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)-bicyclo[4.2.1]nona-2,4-diene-7-carboxylate is sourced from PubChem (CID 10856310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).