ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

C16H23NO7 — CID 11302268

IUPACethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2O[C@H]2[C@H](OC(C)=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7/c1-6-21-14(19)9-7-10-12(23-10)13(22-8(2)18)11(9)17-15(20)24-16(3,4)5/h7,10-13H,6H2,1-5H3,(H,17,20)/t10-,11+,12-,13-/m1/s1
InChIKeyJDUJUTWHTRZSJE-YVECIDJPSA-N
MW341.36 g/mol
LogP1.08
Rot. Bonds4

About ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate

ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (PubChem CID 11302268) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
PubChem CID11302268
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Nameethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
SMILESCCOC(=O)C1=C[C@H]2O[C@H]2[C@H](OC(C)=O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO7/c1-6-21-14(19)9-7-10-12(23-10)13(22-8(2)18)11(9)17-15(20)24-16(3,4)5/h7,10-13H,6H2,1-5H3,(H,17,20)/t10-,11+,12-,13-/m1/s1
InChIKeyJDUJUTWHTRZSJE-YVECIDJPSA-N
XLogP1.08
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The IUPAC name of ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate (CID 11302268) is ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is CCOC(=O)C1=C[C@H]2O[C@H]2[C@H](OC(C)=O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
The InChIKey is JDUJUTWHTRZSJE-YVECIDJPSA-N. The full InChI is InChI=1S/C16H23NO7/c1-6-21-14(19)9-7-10-12(23-10)13(22-8(2)18)11(9)17-15(20)24-16(3,4)5/h7,10-13H,6H2,1-5H3,(H,17,20)/t10-,11+,12-,13-/m1/s1.
What are the key properties of ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate?
ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate is sourced from PubChem (CID 11302268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).