[(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate

C11H18O3 — CID 163621739

IUPAC[(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate
SMILESCC(=O)O[C@H]1C(C)O[C@H](C)CC12CC2
InChIInChI=1S/C11H18O3/c1-7-6-11(4-5-11)10(8(2)13-7)14-9(3)12/h7-8,10H,4-6H2,1-3H3/t7-,8?,10+/m1/s1
InChIKeyHORMJOHWQUSIKY-SHTILUHOSA-N
MW198.26 g/mol
LogP1.90
Rot. Bonds1

About [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate

[(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate (PubChem CID 163621739) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate.

Molecular Properties

Compound Name[(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate
PubChem CID163621739
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name[(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate
SMILESCC(=O)O[C@H]1C(C)O[C@H](C)CC12CC2
InChIInChI=1S/C11H18O3/c1-7-6-11(4-5-11)10(8(2)13-7)14-9(3)12/h7-8,10H,4-6H2,1-3H3/t7-,8?,10+/m1/s1
InChIKeyHORMJOHWQUSIKY-SHTILUHOSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate?
The IUPAC name of [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate (CID 163621739) is [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate.
What is the SMILES notation for [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate?
The canonical SMILES for [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate is CC(=O)O[C@H]1C(C)O[C@H](C)CC12CC2.
What is the InChIKey of [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate?
The InChIKey is HORMJOHWQUSIKY-SHTILUHOSA-N. The full InChI is InChI=1S/C11H18O3/c1-7-6-11(4-5-11)10(8(2)13-7)14-9(3)12/h7-8,10H,4-6H2,1-3H3/t7-,8?,10+/m1/s1.
What are the key properties of [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate?
[(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate has a molecular weight of 198.26 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R)-5,7-dimethyl-6-oxaspiro[2.5]octan-8-yl] acetate is sourced from PubChem (CID 163621739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).