methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H18O5 — CID 51014786

IUPACmethyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(OC(=O)c2ccc(OC)cc2)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H18O5/c1-20-14-7-4-12(5-8-14)15(18)22-17(16(19)21-2)10-11-3-6-13(17)9-11/h3-8,11,13H,9-10H2,1-2H3/t11-,13+,17+/m1/s1
InChIKeyGWQLCSXGIJEYKJ-ZUCKAHLUSA-N
MW302.33 g/mol
LogP2.36
Rot. Bonds4

About methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 51014786) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID51014786
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namemethyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(OC(=O)c2ccc(OC)cc2)C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C17H18O5/c1-20-14-7-4-12(5-8-14)15(18)22-17(16(19)21-2)10-11-3-6-13(17)9-11/h3-8,11,13H,9-10H2,1-2H3/t11-,13+,17+/m1/s1
InChIKeyGWQLCSXGIJEYKJ-ZUCKAHLUSA-N
XLogP2.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

(1R,2R,4R)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 11871911
(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98122213
CID 140598437
CID 140598437
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
methyl 3-amino-1-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 115040738
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7956909
methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11817761
methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70591056
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
6-methoxyspiro[3,4-dihydronaphthalene-1,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993913

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 51014786) is methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@]1(OC(=O)c2ccc(OC)cc2)C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GWQLCSXGIJEYKJ-ZUCKAHLUSA-N. The full InChI is InChI=1S/C17H18O5/c1-20-14-7-4-12(5-8-14)15(18)22-17(16(19)21-2)10-11-3-6-13(17)9-11/h3-8,11,13H,9-10H2,1-2H3/t11-,13+,17+/m1/s1.
What are the key properties of methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 51014786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).