methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate

C15H16O9 — CID 10359882

IUPACmethyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
SMILESC=C(O[C@@H]1C=C(C(=O)OC)[C@H]2O[C@H]2[C@H]1OC(=O)C(C)=O)C(=O)OC
InChIInChI=1S/C15H16O9/c1-6(16)13(17)24-11-9(22-7(2)14(18)20-3)5-8(15(19)21-4)10-12(11)23-10/h5,9-12H,2H2,1,3-4H3/t9-,10-,11+,12-/m1/s1
InChIKeyLGLLWDOFCFYNTR-WISYIIOYSA-N
MW340.28 g/mol
LogP-0.56
Rot. Bonds6

About methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate

methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate (PubChem CID 10359882) has the molecular formula C15H16O9 and a molecular weight of 340.28 g/mol. Its IUPAC name is methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
PubChem CID10359882
Molecular FormulaC15H16O9
Molecular Weight340.28 g/mol
Exact Mass340.08
IUPAC Namemethyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate
SMILESC=C(O[C@@H]1C=C(C(=O)OC)[C@H]2O[C@H]2[C@H]1OC(=O)C(C)=O)C(=O)OC
InChIInChI=1S/C15H16O9/c1-6(16)13(17)24-11-9(22-7(2)14(18)20-3)5-8(15(19)21-4)10-12(11)23-10/h5,9-12H,2H2,1,3-4H3/t9-,10-,11+,12-/m1/s1
InChIKeyLGLLWDOFCFYNTR-WISYIIOYSA-N
XLogP-0.56
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

ethyl (1S,5R,6S)-5-(1-ethylpropoxy)-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylate
CID 10131259
Acetic acid (2R,3R,4R,5S,6S)-3,4,5-triacetoxy-6-(3,6-dioxo-cyclohexa-1,4-dienyl)-tetrahydro-pyran-2-ylmethyl ester
CID 11619012
Flagranone C
CID 10664572
(3R,4R)-3-(1-carboxyethenoxy)-4,5,6-trihydroxycyclohexene-1-carboxylic acid
CID 44384207
(2S,3S,4R,5S,6S)-3,4,5-triacetoxy-6-(3,6-dioxocyclohexa-1,4-dienyl)-tetrahydro-2H-pyran-2-carboxylic acid
CID 44562663
(2S,3R,4R,5S,6S)-3,4,5-triacetoxy-6-(3,6-dioxocyclohexa-1,4-dienyl)-tetrahydro-2H-pyran-2-carboxylic acid
CID 44562664
Phyllostine acetate
CID 91990329
[(1R,5R,6R)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 101414027
[(1S,6R)-6-[(E,1S)-1-acetyloxy-3-methyl-4-oxobut-2-enyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 162944376
Cyathiformine A
CID 10084474
Cyathiformine D
CID 15939962
Ljuimtrkoodzaj-zqarslavsa-
CID 21580226

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate (CID 10359882) is methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate is C=C(O[C@@H]1C=C(C(=O)OC)[C@H]2O[C@H]2[C@H]1OC(=O)C(C)=O)C(=O)OC.
What is the InChIKey of methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
The InChIKey is LGLLWDOFCFYNTR-WISYIIOYSA-N. The full InChI is InChI=1S/C15H16O9/c1-6(16)13(17)24-11-9(22-7(2)14(18)20-3)5-8(15(19)21-4)10-12(11)23-10/h5,9-12H,2H2,1,3-4H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate?
methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate has a molecular weight of 340.28 g/mol, XLogP of -0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S,6R)-4-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-5-(2-oxopropanoyloxy)-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10359882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).