methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate

C14H16O6 — CID 101340489

IUPACmethyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCOC(=O)/C=C(\C)[C@H]1C=C[C@H]2C(=O)O[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C14H16O6/c1-7(6-10(15)18-2)8-4-5-9-11(14(17)19-3)12(8)20-13(9)16/h4-6,8-9,11-12H,1-3H3/b7-6+/t8-,9-,11-,12+/m1/s1
InChIKeyHOWULHZKXUTFFO-NLMDMLHGSA-N
MW280.28 g/mol
LogP0.62
Rot. Bonds3

About methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate

methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 101340489) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID101340489
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namemethyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCOC(=O)/C=C(\C)[C@H]1C=C[C@H]2C(=O)O[C@@H]1[C@@H]2C(=O)OC
InChIInChI=1S/C14H16O6/c1-7(6-10(15)18-2)8-4-5-9-11(14(17)19-3)12(8)20-13(9)16/h4-6,8-9,11-12H,1-3H3/b7-6+/t8-,9-,11-,12+/m1/s1
InChIKeyHOWULHZKXUTFFO-NLMDMLHGSA-N
XLogP0.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 101340489) is methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate is COC(=O)/C=C(\C)[C@H]1C=C[C@H]2C(=O)O[C@@H]1[C@@H]2C(=O)OC.
What is the InChIKey of methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is HOWULHZKXUTFFO-NLMDMLHGSA-N. The full InChI is InChI=1S/C14H16O6/c1-7(6-10(15)18-2)8-4-5-9-11(14(17)19-3)12(8)20-13(9)16/h4-6,8-9,11-12H,1-3H3/b7-6+/t8-,9-,11-,12+/m1/s1.
What are the key properties of methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate?
methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S,8R)-4-[(E)-4-methoxy-4-oxobut-2-en-2-yl]-7-oxo-6-oxabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 101340489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).