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

C14H18O5 — CID 139256635

IUPAC[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] ethaneperoxoate
SMILESC=C1C(=O)[C@@H](OOC(C)=O)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C14H18O5/c1-8(2)14-7-6-13(5,19-14)9(3)11(16)12(14)18-17-10(4)15/h6-8,12H,3H2,1-2,4-5H3/t12-,13-,14-/m1/s1
InChIKeyQJEMNQKMJANHFB-MGPQQGTHSA-N
MW266.29 g/mol
LogP1.73
Rot. Bonds3

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

[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] ethaneperoxoate (PubChem CID 139256635) has the molecular formula C14H18O5 and a molecular weight of 266.29 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] ethaneperoxoate.

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] ethaneperoxoate
PubChem CID139256635
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
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] ethaneperoxoate
SMILESC=C1C(=O)[C@@H](OOC(C)=O)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C14H18O5/c1-8(2)14-7-6-13(5,19-14)9(3)11(16)12(14)18-17-10(4)15/h6-8,12H,3H2,1-2,4-5H3/t12-,13-,14-/m1/s1
InChIKeyQJEMNQKMJANHFB-MGPQQGTHSA-N
XLogP1.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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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
(1S,2S,5R)-1-Isopropyl-5-methyl-4-methylene-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl acetate
CID 139256617
ethyl (1S,2S,4R,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-1-carboxylate
CID 100975789
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
4,4-Dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579891
3-[(1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propyl acetate
CID 21636579
(1R,2S,4R,5R)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100958640
(1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100958641

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] ethaneperoxoate?
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] ethaneperoxoate (CID 139256635) is [(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] ethaneperoxoate.
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] ethaneperoxoate?
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] ethaneperoxoate is C=C1C(=O)[C@@H](OOC(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] ethaneperoxoate?
The InChIKey is QJEMNQKMJANHFB-MGPQQGTHSA-N. The full InChI is InChI=1S/C14H18O5/c1-8(2)14-7-6-13(5,19-14)9(3)11(16)12(14)18-17-10(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] ethaneperoxoate?
[(1S,2S,5R)-5-methyl-4-methylidene-3-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-2-yl] ethaneperoxoate has a molecular weight of 266.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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] ethaneperoxoate is sourced from PubChem (CID 139256635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).