methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

C19H19NO6 — CID 132567804

IUPACmethyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(c3nc4ccccc4o3)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C19H19NO6/c1-23-18(22)11-9-13-12(8-10(11)16(21)19(13,24-2)25-3)17-20-14-6-4-5-7-15(14)26-17/h4-8,10-11,13H,9H2,1-3H3/t10-,11-,13-/m0/s1
InChIKeyDABBBFIEGOWZSF-GVXVVHGQSA-N
MW357.36 g/mol
LogP2.21
Rot. Bonds4

About methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 132567804) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID132567804
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namemethyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C(c3nc4ccccc4o3)=C[C@@H]1C(=O)C2(OC)OC
InChIInChI=1S/C19H19NO6/c1-23-18(22)11-9-13-12(8-10(11)16(21)19(13,24-2)25-3)17-20-14-6-4-5-7-15(14)26-17/h4-8,10-11,13H,9H2,1-3H3/t10-,11-,13-/m0/s1
InChIKeyDABBBFIEGOWZSF-GVXVVHGQSA-N
XLogP2.21
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 132567804) is methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C(c3nc4ccccc4o3)=C[C@@H]1C(=O)C2(OC)OC.
What is the InChIKey of methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is DABBBFIEGOWZSF-GVXVVHGQSA-N. The full InChI is InChI=1S/C19H19NO6/c1-23-18(22)11-9-13-12(8-10(11)16(21)19(13,24-2)25-3)17-20-14-6-4-5-7-15(14)26-17/h4-8,10-11,13H,9H2,1-3H3/t10-,11-,13-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-5-(1,3-benzoxazol-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 132567804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).