ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate

C15H20O4 — CID 11701680

IUPACethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate
SMILESC=C1[C@@H]2CCCC[C@@]23CCC(=O)[C@]1(C(=O)OCC)O3
InChIInChI=1S/C15H20O4/c1-3-18-13(17)15-10(2)11-6-4-5-8-14(11,19-15)9-7-12(15)16/h11H,2-9H2,1H3/t11-,14+,15+/m0/s1
InChIKeyRFKIHSANOAISIL-NILFDRSVSA-N
MW264.32 g/mol
LogP2.17
Rot. Bonds2

About ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate

ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate (PubChem CID 11701680) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate
PubChem CID11701680
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate
SMILESC=C1[C@@H]2CCCC[C@@]23CCC(=O)[C@]1(C(=O)OCC)O3
InChIInChI=1S/C15H20O4/c1-3-18-13(17)15-10(2)11-6-4-5-8-14(11,19-15)9-7-12(15)16/h11H,2-9H2,1H3/t11-,14+,15+/m0/s1
InChIKeyRFKIHSANOAISIL-NILFDRSVSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate?
The IUPAC name of ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate (CID 11701680) is ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate.
What is the SMILES notation for ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate?
The canonical SMILES for ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate is C=C1[C@@H]2CCCC[C@@]23CCC(=O)[C@]1(C(=O)OCC)O3.
What is the InChIKey of ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate?
The InChIKey is RFKIHSANOAISIL-NILFDRSVSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-18-13(17)15-10(2)11-6-4-5-8-14(11,19-15)9-7-12(15)16/h11H,2-9H2,1H3/t11-,14+,15+/m0/s1.
What are the key properties of ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate?
ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S,8R)-7-methylidene-9-oxo-12-oxatricyclo[6.3.1.01,6]dodecane-8-carboxylate is sourced from PubChem (CID 11701680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).