diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate

C15H20O6 — CID 135068265

IUPACdiethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
SMILESC=C1[C@H](C(=O)OCC)[C@]2(C)CCC(=O)[C@@]1(C(=O)OCC)O2
InChIInChI=1S/C15H20O6/c1-5-19-12(17)11-9(3)15(13(18)20-6-2)10(16)7-8-14(11,4)21-15/h11H,3,5-8H2,1-2,4H3/t11-,14+,15+/m1/s1
InChIKeyNAQMZKBSQLWOHV-UGFHNGPFSA-N
MW296.32 g/mol
LogP1.18
Rot. Bonds4

About diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate

diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate (PubChem CID 135068265) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
PubChem CID135068265
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namediethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate
SMILESC=C1[C@H](C(=O)OCC)[C@]2(C)CCC(=O)[C@@]1(C(=O)OCC)O2
InChIInChI=1S/C15H20O6/c1-5-19-12(17)11-9(3)15(13(18)20-6-2)10(16)7-8-14(11,4)21-15/h11H,3,5-8H2,1-2,4H3/t11-,14+,15+/m1/s1
InChIKeyNAQMZKBSQLWOHV-UGFHNGPFSA-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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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate?
The IUPAC name of diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate (CID 135068265) is diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate?
The canonical SMILES for diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate is C=C1[C@H](C(=O)OCC)[C@]2(C)CCC(=O)[C@@]1(C(=O)OCC)O2.
What is the InChIKey of diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate?
The InChIKey is NAQMZKBSQLWOHV-UGFHNGPFSA-N. The full InChI is InChI=1S/C15H20O6/c1-5-19-12(17)11-9(3)15(13(18)20-6-2)10(16)7-8-14(11,4)21-15/h11H,3,5-8H2,1-2,4H3/t11-,14+,15+/m1/s1.
What are the key properties of diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate?
diethyl (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-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 (1S,5S,6S)-5-methyl-7-methylidene-2-oxo-8-oxabicyclo[3.2.1]octane-1,6-dicarboxylate is sourced from PubChem (CID 135068265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).