(3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione

C15H22O4 — CID 71725146

IUPAC(3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione
SMILESC=C1C(=O)[C@@](C)(O)C(=O)O[C@]12[C@@H](CC)CCC[C@H]2C
InChIInChI=1S/C15H22O4/c1-5-11-8-6-7-9(2)15(11)10(3)12(16)14(4,18)13(17)19-15/h9,11,18H,3,5-8H2,1-2,4H3/t9-,11+,14-,15+/m1/s1
InChIKeyBOSZFTJTEITMLK-QFEPDWEUSA-N
MW266.34 g/mol
LogP2.00
Rot. Bonds1

About (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione

(3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione (PubChem CID 71725146) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name(3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione
PubChem CID71725146
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione
SMILESC=C1C(=O)[C@@](C)(O)C(=O)O[C@]12[C@@H](CC)CCC[C@H]2C
InChIInChI=1S/C15H22O4/c1-5-11-8-6-7-9(2)15(11)10(3)12(16)14(4,18)13(17)19-15/h9,11,18H,3,5-8H2,1-2,4H3/t9-,11+,14-,15+/m1/s1
InChIKeyBOSZFTJTEITMLK-QFEPDWEUSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione (CID 71725146) is (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione is C=C1C(=O)[C@@](C)(O)C(=O)O[C@]12[C@@H](CC)CCC[C@H]2C.
What is the InChIKey of (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione?
The InChIKey is BOSZFTJTEITMLK-QFEPDWEUSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-11-8-6-7-9(2)15(11)10(3)12(16)14(4,18)13(17)19-15/h9,11,18H,3,5-8H2,1-2,4H3/t9-,11+,14-,15+/m1/s1.
What are the key properties of (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione?
(3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione has a molecular weight of 266.34 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7R,11S)-11-ethyl-3-hydroxy-3,7-dimethyl-5-methylidene-1-oxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 71725146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).