ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate

C18H20O4 — CID 10957553

IUPACethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESC=C(c1ccccc1)[C@@H]1C[C@]2(C(=O)OCC)C[C@@]1(C)OC2=O
InChIInChI=1S/C18H20O4/c1-4-21-15(19)18-10-14(17(3,11-18)22-16(18)20)12(2)13-8-6-5-7-9-13/h5-9,14H,2,4,10-11H2,1,3H3/t14-,17+,18+/m0/s1
InChIKeyNWEOJNAXYLDLRB-BMGDILEWSA-N
MW300.35 g/mol
LogP2.97
Rot. Bonds4

About ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate

ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 10957553) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID10957553
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Nameethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESC=C(c1ccccc1)[C@@H]1C[C@]2(C(=O)OCC)C[C@@]1(C)OC2=O
InChIInChI=1S/C18H20O4/c1-4-21-15(19)18-10-14(17(3,11-18)22-16(18)20)12(2)13-8-6-5-7-9-13/h5-9,14H,2,4,10-11H2,1,3H3/t14-,17+,18+/m0/s1
InChIKeyNWEOJNAXYLDLRB-BMGDILEWSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate with MolForge

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Related Compounds

Ethyl 2-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 53301707
propan-2-yl 5-(4-fluorophenyl)-3-oxo-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3a-carboxylate
CID 101524361
methyl (Z)-7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 14675115
methyl 7-[(1R,4S,5R,6R)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 57009736
methyl 7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 57075698
methyl 7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 57276728
methyl (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hexoxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67857467
methyl (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-formyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 88467375
methyl (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylate
CID 140397880
Methyl 9-(4-fluorophenyl)-6-oxaspiro[4.5]decane-8-carboxylate
CID 141738973
2-Oxo-6-phenyl-3-oxa-bicyclo[3.1.0]hexane-1-carboxylic acid t-butyl ester
CID 10107389
dimethyl 2-[(1S,4S,7R)-5-oxo-3-phenylselanyl-2-oxabicyclo[2.2.1]heptan-7-yl]propanedioate
CID 11090588

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate (CID 10957553) is ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate is C=C(c1ccccc1)[C@@H]1C[C@]2(C(=O)OCC)C[C@@]1(C)OC2=O.
What is the InChIKey of ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is NWEOJNAXYLDLRB-BMGDILEWSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-21-15(19)18-10-14(17(3,11-18)22-16(18)20)12(2)13-8-6-5-7-9-13/h5-9,14H,2,4,10-11H2,1,3H3/t14-,17+,18+/m0/s1.
What are the key properties of ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,6S)-1-methyl-3-oxo-6-(1-phenylethenyl)-2-oxabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 10957553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).