methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C17H18O4 — CID 98172991

IUPACmethyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2C[C@H]([C@H]3O[C@@H]32)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C17H18O4/c1-17(16(19)20-2)11-8-10(14-15(11)21-14)12(17)13(18)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12-,14+,15+,17-/m0/s1
InChIKeyMKYZMQHQZWVLQX-MGBPFJEPSA-N
MW286.33 g/mol
LogP2.08
Rot. Bonds3

About methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 98172991) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID98172991
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namemethyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)[C@@]1(C)[C@@H]2C[C@H]([C@H]3O[C@@H]32)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C17H18O4/c1-17(16(19)20-2)11-8-10(14-15(11)21-14)12(17)13(18)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12-,14+,15+,17-/m0/s1
InChIKeyMKYZMQHQZWVLQX-MGBPFJEPSA-N
XLogP2.08
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

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Related Compounds

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CID 132961943
methyl 2-benzoyloxirane-2-carboxylate
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methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 122396309
(2,4-dibenzoyl-5-methyl-5-phenyloxolan-3-yl)-phenylmethanone
CID 571414
dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 132961918
[(2S,3S)-3-cyclohexyloxiran-2-yl]-phenylmethanone
CID 10242955
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
methyl (8aS,9S,10S,10aR)-10-benzoyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9-carboxylate
CID 11898694
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663
[(1R,3R)-2,2-dichloro-3-methylcyclopropyl]-phenylmethanone
CID 7019393
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 98172991) is methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is COC(=O)[C@@]1(C)[C@@H]2C[C@H]([C@H]3O[C@@H]32)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is MKYZMQHQZWVLQX-MGBPFJEPSA-N. The full InChI is InChI=1S/C17H18O4/c1-17(16(19)20-2)11-8-10(14-15(11)21-14)12(17)13(18)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12-,14+,15+,17-/m0/s1.
What are the key properties of methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R,5S,6S,7R)-7-benzoyl-6-methyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 98172991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).