methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate

C13H14O6 — CID 23260127

IUPACmethyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
SMILESC=C(C)C(=O)O[C@H]1C[C@@H]2OC(=O)[C@H]1C=C2C(=O)OC
InChIInChI=1S/C13H14O6/c1-6(2)11(14)18-10-5-9-7(12(15)17-3)4-8(10)13(16)19-9/h4,8-10H,1,5H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyWWFFTYUYWZIPCN-GUBZILKMSA-N
MW266.25 g/mol
LogP0.52
Rot. Bonds3

About methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate

methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate (PubChem CID 23260127) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
PubChem CID23260127
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
SMILESC=C(C)C(=O)O[C@H]1C[C@@H]2OC(=O)[C@H]1C=C2C(=O)OC
InChIInChI=1S/C13H14O6/c1-6(2)11(14)18-10-5-9-7(12(15)17-3)4-8(10)13(16)19-9/h4,8-10H,1,5H2,2-3H3/t8-,9-,10-/m0/s1
InChIKeyWWFFTYUYWZIPCN-GUBZILKMSA-N
XLogP0.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate with MolForge

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Related Compounds

ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
CID 15450240
tert-butyl (4R)-4-(7-methoxycarbonyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134947916
methyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915882
methyl (1R,4S,5S)-7-bromo-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 51012995
methyl 5-methyl-1-(2-methylprop-2-enoyloxy)-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
CID 155431918
[(7S)-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl] 2-methylprop-2-enoate
CID 126487493
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163007925
(4-oxo-3-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylprop-2-enoate
CID 59460117
(2-oxooxolan-3-yl) 3-(2-methylprop-2-enoyloxy)cyclobutane-1-carboxylate
CID 70669312
(1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168872
7-O-methyl 5-O-prop-2-enyl (1S,4S,5R)-5-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-5,7-dicarboxylate
CID 23260122
(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
CID 23108332

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate?
The IUPAC name of methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate (CID 23260127) is methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate?
The canonical SMILES for methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate is C=C(C)C(=O)O[C@H]1C[C@@H]2OC(=O)[C@H]1C=C2C(=O)OC.
What is the InChIKey of methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate?
The InChIKey is WWFFTYUYWZIPCN-GUBZILKMSA-N. The full InChI is InChI=1S/C13H14O6/c1-6(2)11(14)18-10-5-9-7(12(15)17-3)4-8(10)13(16)19-9/h4,8-10H,1,5H2,2-3H3/t8-,9-,10-/m0/s1.
What are the key properties of methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate?
methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate has a molecular weight of 266.25 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,8S)-8-(2-methylprop-2-enoyloxy)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate is sourced from PubChem (CID 23260127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).