diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate

C15H20O6 — CID 102163486

IUPACdiethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate
SMILESC=C1C[C@@]2(C)C[C@H](C(=O)OCC)C(=O)[C@]1(C(=O)OCC)O2
InChIInChI=1S/C15H20O6/c1-5-19-12(17)10-8-14(4)7-9(3)15(21-14,11(10)16)13(18)20-6-2/h10H,3,5-8H2,1-2,4H3/t10-,14-,15+/m0/s1
InChIKeyVFXNFYWPQRYWHT-NZVBXONLSA-N
MW296.32 g/mol
LogP1.18
Rot. Bonds4

About diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate

diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate (PubChem CID 102163486) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate
PubChem CID102163486
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namediethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate
SMILESC=C1C[C@@]2(C)C[C@H](C(=O)OCC)C(=O)[C@]1(C(=O)OCC)O2
InChIInChI=1S/C15H20O6/c1-5-19-12(17)10-8-14(4)7-9(3)15(21-14,11(10)16)13(18)20-6-2/h10H,3,5-8H2,1-2,4H3/t10-,14-,15+/m0/s1
InChIKeyVFXNFYWPQRYWHT-NZVBXONLSA-N
XLogP1.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S)-5-ethynyl-1,6,6-trimethyl-2-oxobicyclo[3.1.0]hexane-3-carboxylate
CID 143419762
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate
CID 66915598
ethyl 5-methylidene-2-oxooxane-3-carboxylate
CID 10856166
ethyl (3S)-4-oxooxolane-3-carboxylate
CID 86333448
diethyl (1R,3S,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336362
ethyl 7-methylidene-2-oxooxepane-3-carboxylate
CID 132524968
diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336364
diethyl 5-methylidenebicyclo[4.1.0]heptane-3,3-dicarboxylate
CID 177420023
ethyl 6-oxo-5-thiaspiro[3.4]octane-7-carboxylate
CID 118990685
ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
CID 66867779
ethyl 3-methylidene-2-oxo-4,5,6,7,8,8a-hexahydrochromene-4a-carboxylate
CID 72833340

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate (CID 102163486) is diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate is C=C1C[C@@]2(C)C[C@H](C(=O)OCC)C(=O)[C@]1(C(=O)OCC)O2.
What is the InChIKey of diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate?
The InChIKey is VFXNFYWPQRYWHT-NZVBXONLSA-N. The full InChI is InChI=1S/C15H20O6/c1-5-19-12(17)10-8-14(4)7-9(3)15(21-14,11(10)16)13(18)20-6-2/h10H,3,5-8H2,1-2,4H3/t10-,14-,15+/m0/s1.
What are the key properties of diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate?
diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate has a molecular weight of 296.32 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,3S,5R)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,3-dicarboxylate is sourced from PubChem (CID 102163486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).