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

C14H18O4 — CID 101371603

IUPACmethyl (E)-3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1OC
InChIInChI=1S/C14H18O4/c1-13-7-8-14(2,18-13)12(17-4)10(9-13)5-6-11(15)16-3/h5-9,12H,1-4H3/b6-5+/t12-,13+,14-/m1/s1
InChIKeyAAOLLYFNRJEMFF-VQQHFMJTSA-N
MW250.29 g/mol
LogP1.77
Rot. Bonds3

About 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

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 (PubChem CID 101371603) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (E)-3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
PubChem CID101371603
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (E)-3-[(1S,4R,5R)-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1OC
InChIInChI=1S/C14H18O4/c1-13-7-8-14(2,18-13)12(17-4)10(9-13)5-6-11(15)16-3/h5-9,12H,1-4H3/b6-5+/t12-,13+,14-/m1/s1
InChIKeyAAOLLYFNRJEMFF-VQQHFMJTSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(1R,6S)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
CID 54452049
1-Methyl-1,3-cyclohexadiene-5,6-diol diacetate
CID 572544
(1S,4R,5R)-3-ethenyl-4-methoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-diene
CID 134845349
5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one
CID 134855522
[(3E)-4-methyl-1-(2-methyl-5-oxofuran-2-yl)hexa-3,5-dienyl] (E)-4-methylpent-2-enoate
CID 134971668
methyl (E)-3-[(1S,4R,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]prop-2-enoate
CID 101371604
[(1S,6R)-6-acetyloxy-5-methylcyclohexa-2,4-dien-1-yl] acetate
CID 14103404
(2S)-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one
CID 57788277
(2S)-5-methyl-2-[(2S,3E,5Z)-4-methylhepta-3,5-dien-2-yl]-2,3-dihydropyran-6-one
CID 57788303
[(2R)-but-3-en-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
CID 66791668
[6-(2-Methylprop-2-enoyloxy)-6-propylcyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
CID 67861601
2-(6,6-Dimethoxy-5-methylcyclohexa-2,4-dien-1-yl)oxyethyl prop-2-enoate
CID 67882094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/C1=C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1OC.
What is the InChIKey of 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?
The InChIKey is AAOLLYFNRJEMFF-VQQHFMJTSA-N. The full InChI is InChI=1S/C14H18O4/c1-13-7-8-14(2,18-13)12(17-4)10(9-13)5-6-11(15)16-3/h5-9,12H,1-4H3/b6-5+/t12-,13+,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 250.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101371603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).