(1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene

C14H22O2 — CID 134982883

IUPAC(1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene
SMILESCCO[C@]12C=C[C@H](CCCC1)C(COC)=C2
InChIInChI=1S/C14H22O2/c1-3-16-14-8-5-4-6-12(7-9-14)13(10-14)11-15-2/h7,9-10,12H,3-6,8,11H2,1-2H3/t12-,14-/m0/s1
InChIKeyWJIPROSTFYSZNK-JSGCOSHPSA-N
MW222.33 g/mol
LogP3.09
Rot. Bonds4

About (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene

(1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene (PubChem CID 134982883) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene.

Molecular Properties

Compound Name(1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene
PubChem CID134982883
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene
SMILESCCO[C@]12C=C[C@H](CCCC1)C(COC)=C2
InChIInChI=1S/C14H22O2/c1-3-16-14-8-5-4-6-12(7-9-14)13(10-14)11-15-2/h7,9-10,12H,3-6,8,11H2,1-2H3/t12-,14-/m0/s1
InChIKeyWJIPROSTFYSZNK-JSGCOSHPSA-N
XLogP3.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
CID 20268659
Bisabolene oxide
CID 56842615
1-(1-(Allyloxy)-1-methylethyl)-4-methyl-1-cyclohexene
CID 377298
1-(1-Methoxy-1-methylethyl)-4-methyl-1-cyclohexene
CID 377296
1-Ethoxy-p-menth-2-ene
CID 92004572
(2S,4S,5R)-4,8-dimethyl-2-(2-methylprop-1-enyl)-1-oxaspiro[4.5]dec-7-ene
CID 162941234
(7S)-3,7-dimethyl-7-[(1S)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine
CID 162996031
(7R)-3,7-dimethyl-7-[(1R)-4-methylcyclohex-3-en-1-yl]-5,6-dihydro-2H-oxepine
CID 162996033
3-[1-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]ethyl]-6,6-dimethyl-3H-1,2-dioxine
CID 163042006
1-Methoxybicyclo[4.2.2]deca-7,9-diene
CID 14040623
1-[(Propan-2-yl)oxy]bicyclo[4.2.2]deca-7,9-diene
CID 14040625
[(Z,1S)-1-(2-methylprop-2-enoxy)but-2-enyl]cyclohexane
CID 11858809

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene?
The IUPAC name of (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene (CID 134982883) is (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene.
What is the SMILES notation for (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene?
The canonical SMILES for (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene is CCO[C@]12C=C[C@H](CCCC1)C(COC)=C2.
What is the InChIKey of (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene?
The InChIKey is WJIPROSTFYSZNK-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-16-14-8-5-4-6-12(7-9-14)13(10-14)11-15-2/h7,9-10,12H,3-6,8,11H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene?
(1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene has a molecular weight of 222.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-ethoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene is sourced from PubChem (CID 134982883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).