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

C13H20O2 — CID 134982505

IUPAC(1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene
SMILESCOCC1=C[C@@]2(OC)C=C[C@@H]1CCCC2
InChIInChI=1S/C13H20O2/c1-14-10-12-9-13(15-2)7-4-3-5-11(12)6-8-13/h6,8-9,11H,3-5,7,10H2,1-2H3/t11-,13-/m0/s1
InChIKeyZQVOFPWFRGINRB-AAEUAGOBSA-N
MW208.30 g/mol
LogP2.70
Rot. Bonds3

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

(1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene (PubChem CID 134982505) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene.

Molecular Properties

Compound Name(1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene
PubChem CID134982505
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene
SMILESCOCC1=C[C@@]2(OC)C=C[C@@H]1CCCC2
InChIInChI=1S/C13H20O2/c1-14-10-12-9-13(15-2)7-4-3-5-11(12)6-8-13/h6,8-9,11H,3-5,7,10H2,1-2H3/t11-,13-/m0/s1
InChIKeyZQVOFPWFRGINRB-AAEUAGOBSA-N
XLogP2.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.70
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-(1-(Allyloxy)-1-methylethyl)-4-methyl-1-cyclohexene
CID 377298
1-(1-Methoxy-1-methylethyl)-4-methyl-1-cyclohexene
CID 377296
(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
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
6-Methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexene
CID 552880
(4R)-1-(1-methoxyethyl)-4-methylcyclohexene
CID 155434955
(6R)-6-pentyl-6-prop-2-enyl-2,5-dihydropyran
CID 12103745
1-Ethoxybicyclo[4.2.2]deca-7,9-diene
CID 14040624
(2S,3R)-3-butyl-2-hexyl-3,6-dihydro-2H-pyran
CID 101147570

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene?
The IUPAC name of (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene (CID 134982505) is (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene.
What is the SMILES notation for (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene?
The canonical SMILES for (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene is COCC1=C[C@@]2(OC)C=C[C@@H]1CCCC2.
What is the InChIKey of (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene?
The InChIKey is ZQVOFPWFRGINRB-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H20O2/c1-14-10-12-9-13(15-2)7-4-3-5-11(12)6-8-13/h6,8-9,11H,3-5,7,10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene?
(1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene has a molecular weight of 208.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-methoxy-7-(methoxymethyl)bicyclo[4.2.2]deca-7,9-diene is sourced from PubChem (CID 134982505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).