[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate

C14H18O4 — CID 139256617

IUPAC[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate
SMILESC=C1C(=O)[C@@H](OC(C)=O)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C14H18O4/c1-8(2)14-7-6-13(5,18-14)9(3)11(16)12(14)17-10(4)15/h6-8,12H,3H2,1-2,4-5H3/t12-,13-,14-/m1/s1
InChIKeyILNACZIVZNGXSZ-MGPQQGTHSA-N
MW250.29 g/mol
LogP1.80
Rot. Bonds2

About [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate

[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate (PubChem CID 139256617) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate
PubChem CID139256617
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate
SMILESC=C1C(=O)[C@@H](OC(C)=O)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C14H18O4/c1-8(2)14-7-6-13(5,18-14)9(3)11(16)12(14)17-10(4)15/h6-8,12H,3H2,1-2,4-5H3/t12-,13-,14-/m1/s1
InChIKeyILNACZIVZNGXSZ-MGPQQGTHSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.80
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 [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate with MolForge

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Related Compounds

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 46919259
(1R,4S,5S)-4-hydroxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101583525
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
(1R,2Z,5S,11S,12S)-3-methyl-11-prop-1-en-2-yl-6,16-dioxatetracyclo[10.3.1.15,8.01,12]heptadeca-2,8(17),14-triene-7,13-dione
CID 134951558
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134970053
[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] ethaneperoxoate
CID 139256635
ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975789
cyclohexyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975791
ethyl (1R,2S,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 102330872
[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]methyl acetate
CID 10013863
(1S,5R)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11276196
(1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 13167297

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The IUPAC name of [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate (CID 139256617) is [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate is C=C1C(=O)[C@@H](OC(C)=O)[C@]2(C(C)C)C=C[C@@]1(C)O2.
What is the InChIKey of [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate?
The InChIKey is ILNACZIVZNGXSZ-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(2)14-7-6-13(5,18-14)9(3)11(16)12(14)17-10(4)15/h6-8,12H,3H2,1-2,4-5H3/t12-,13-,14-/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate?
[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate has a molecular weight of 250.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] acetate is sourced from PubChem (CID 139256617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).