[(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate

C12H18O4 — CID 10922214

IUPAC[(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate
SMILESCO[C@@]12C=C[C@@H](O1)[C@H](C)[C@H](OC(C)=O)[C@@H]2C
InChIInChI=1S/C12H18O4/c1-7-10-5-6-12(14-4,16-10)8(2)11(7)15-9(3)13/h5-8,10-11H,1-4H3/t7-,8-,10+,11-,12-/m0/s1
InChIKeyGAWXDFHIHBTOAD-SDTFLJBVSA-N
MW226.27 g/mol
LogP1.50
Rot. Bonds2

About [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate

[(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate (PubChem CID 10922214) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate
PubChem CID10922214
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate
SMILESCO[C@@]12C=C[C@@H](O1)[C@H](C)[C@H](OC(C)=O)[C@@H]2C
InChIInChI=1S/C12H18O4/c1-7-10-5-6-12(14-4,16-10)8(2)11(7)15-9(3)13/h5-8,10-11H,1-4H3/t7-,8-,10+,11-,12-/m0/s1
InChIKeyGAWXDFHIHBTOAD-SDTFLJBVSA-N
XLogP1.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate with MolForge

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Related Compounds

[(E)-5-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enyl] acetate
CID 11253868
(1R,2R,3R,4S,5S)-3-Methyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diyl diacetate
CID 102452506
Ethyl (2e,5s)-6-[(4r)-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhex-2-enoate
CID 129758290
[(2S,5S,6R)-2,4-dimethyl-1,7-dioxaspiro[5.5]undec-3-en-5-yl]methyl acetate
CID 135041025
(1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10899291
[(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate
CID 10944903
[(1R,4aS,6R)-1-but-3-enoxy-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-yl] methyl carbonate
CID 11482559
(1R,2S,4S,5S)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11805375
(1R,2R,4R,5S)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15371787
(1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15371788
[(1S,4R,5S)-4-acetyloxy-5-methylcyclohex-2-en-1-yl]methyl acetate
CID 58388657
1-(7-Oxabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yl acetate
CID 60016208

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate?
The IUPAC name of [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate (CID 10922214) is [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate?
The canonical SMILES for [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate is CO[C@@]12C=C[C@@H](O1)[C@H](C)[C@H](OC(C)=O)[C@@H]2C.
What is the InChIKey of [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate?
The InChIKey is GAWXDFHIHBTOAD-SDTFLJBVSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-10-5-6-12(14-4,16-10)8(2)11(7)15-9(3)13/h5-8,10-11H,1-4H3/t7-,8-,10+,11-,12-/m0/s1.
What are the key properties of [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate?
[(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate has a molecular weight of 226.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-yl] acetate is sourced from PubChem (CID 10922214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).