[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate

C13H18O3 — CID 11074972

IUPAC[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@]2(CCC[C@H]2C)C1
InChIInChI=1S/C13H18O3/c1-9-4-3-7-13(9)8-11(16-10(2)14)5-6-12(13)15/h5-6,9,11H,3-4,7-8H2,1-2H3/t9-,11+,13+/m1/s1
InChIKeyLHGYBKVGIFAEGS-CDMKHQONSA-N
MW222.28 g/mol
LogP2.25
Rot. Bonds1

About [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate

[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate (PubChem CID 11074972) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate
PubChem CID11074972
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)[C@@]2(CCC[C@H]2C)C1
InChIInChI=1S/C13H18O3/c1-9-4-3-7-13(9)8-11(16-10(2)14)5-6-12(13)15/h5-6,9,11H,3-4,7-8H2,1-2H3/t9-,11+,13+/m1/s1
InChIKeyLHGYBKVGIFAEGS-CDMKHQONSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate?
The IUPAC name of [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate (CID 11074972) is [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate.
What is the SMILES notation for [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate?
The canonical SMILES for [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate is CC(=O)O[C@H]1C=CC(=O)[C@@]2(CCC[C@H]2C)C1.
What is the InChIKey of [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate?
The InChIKey is LHGYBKVGIFAEGS-CDMKHQONSA-N. The full InChI is InChI=1S/C13H18O3/c1-9-4-3-7-13(9)8-11(16-10(2)14)5-6-12(13)15/h5-6,9,11H,3-4,7-8H2,1-2H3/t9-,11+,13+/m1/s1.
What are the key properties of [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate?
[(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate has a molecular weight of 222.28 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,7R)-4-methyl-10-oxospiro[4.5]dec-8-en-7-yl] acetate is sourced from PubChem (CID 11074972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).