(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene

C12H16O2 — CID 134845349

IUPAC(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
SMILESC=CC1=C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1OC
InChIInChI=1S/C12H16O2/c1-5-9-8-11(2)6-7-12(3,14-11)10(9)13-4/h5-8,10H,1H2,2-4H3/t10-,11+,12-/m1/s1
InChIKeyFLKOUXKQZWXMFW-GRYCIOLGSA-N
MW192.26 g/mol
LogP2.23
Rot. Bonds2

About (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene

(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene (PubChem CID 134845349) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene.

Molecular Properties

Compound Name(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
PubChem CID134845349
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
SMILESC=CC1=C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1OC
InChIInChI=1S/C12H16O2/c1-5-9-8-11(2)6-7-12(3,14-11)10(9)13-4/h5-8,10H,1H2,2-4H3/t10-,11+,12-/m1/s1
InChIKeyFLKOUXKQZWXMFW-GRYCIOLGSA-N
XLogP2.23
TPSA18.46 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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene with MolForge

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Related Compounds

methyl (E)-3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
CID 101371603
1,3,5-Trimethyl-7-oxabicyclo(4.1.0)hepta-2,4-diene
CID 71361380
2,6-Dimethylphenylene oxide
CID 87133361
3-Vinyltoluene oxide
CID 129717860
(5S)-3-fluoro-1,5-dimethyl-5-propan-2-yloxycyclohexa-1,3-diene
CID 156226804
(2S,5R)-5-but-3-enyl-2-(methoxymethyl)-3,5-dimethyl-2H-furan
CID 11469648
(2r,3s)-1,2-Epoxy-3-benzyloxy-pent-4-ene
CID 129654068
[(Z,2R)-2-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]pent-3-en-2-yl]oxymethyl-trimethylstannane
CID 134880517
(5R,6S)-5,6-dimethoxy-1-methylcyclohexa-1,3-diene
CID 134888610
(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene
CID 134888756
carbon monoxide;(5R,6S)-5,6-diethoxy-1-methylcyclohexa-1,3-diene;iron
CID 134899583
CID 134899727
CID 134899727

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene?
The IUPAC name of (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene (CID 134845349) is (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene.
What is the SMILES notation for (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene?
The canonical SMILES for (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene is C=CC1=C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1OC.
What is the InChIKey of (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene?
The InChIKey is FLKOUXKQZWXMFW-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-9-8-11(2)6-7-12(3,14-11)10(9)13-4/h5-8,10H,1H2,2-4H3/t10-,11+,12-/m1/s1.
What are the key properties of (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene?
(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene has a molecular weight of 192.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene is sourced from PubChem (CID 134845349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).