(4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one

C13H16O4 — CID 71469478

IUPAC(4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESC=C[C@]1(C)COC(=O)[C@@]12OCO[C@@H]2CC#CC
InChIInChI=1S/C13H16O4/c1-4-6-7-10-13(17-9-16-10)11(14)15-8-12(13,3)5-2/h5,10H,2,7-9H2,1,3H3/t10-,12-,13-/m1/s1
InChIKeyCFMCVAGYFXBPGH-RAIGVLPGSA-N
MW236.27 g/mol
LogP1.26
Rot. Bonds2

About (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one

(4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one (PubChem CID 71469478) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one
PubChem CID71469478
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESC=C[C@]1(C)COC(=O)[C@@]12OCO[C@@H]2CC#CC
InChIInChI=1S/C13H16O4/c1-4-6-7-10-13(17-9-16-10)11(14)15-8-12(13,3)5-2/h5,10H,2,7-9H2,1,3H3/t10-,12-,13-/m1/s1
InChIKeyCFMCVAGYFXBPGH-RAIGVLPGSA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The IUPAC name of (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one (CID 71469478) is (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one.
What is the SMILES notation for (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The canonical SMILES for (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one is C=C[C@]1(C)COC(=O)[C@@]12OCO[C@@H]2CC#CC.
What is the InChIKey of (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The InChIKey is CFMCVAGYFXBPGH-RAIGVLPGSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-6-7-10-13(17-9-16-10)11(14)15-8-12(13,3)5-2/h5,10H,2,7-9H2,1,3H3/t10-,12-,13-/m1/s1.
What are the key properties of (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
(4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one has a molecular weight of 236.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,9R)-4-but-2-ynyl-9-ethenyl-9-methyl-1,3,7-trioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 71469478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).