[(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate

C11H16O7 — CID 42643571

IUPAC[(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(COC(C)(C)O2)OC[C@H]1O
InChIInChI=1S/C11H16O7/c1-6(12)17-8-7(13)4-15-11(9(8)14)5-16-10(2,3)18-11/h7-8,13H,4-5H2,1-3H3/t7-,8-,11+/m1/s1
InChIKeyYDFQUHIITNAATO-XLDPMVHQSA-N
MW260.24 g/mol
LogP-0.64
Rot. Bonds1

About [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate

[(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate (PubChem CID 42643571) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate.

Molecular Properties

Compound Name[(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
PubChem CID42643571
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name[(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(COC(C)(C)O2)OC[C@H]1O
InChIInChI=1S/C11H16O7/c1-6(12)17-8-7(13)4-15-11(9(8)14)5-16-10(2,3)18-11/h7-8,13H,4-5H2,1-3H3/t7-,8-,11+/m1/s1
InChIKeyYDFQUHIITNAATO-XLDPMVHQSA-N
XLogP-0.64
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate?
The IUPAC name of [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate (CID 42643571) is [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate.
What is the SMILES notation for [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate?
The canonical SMILES for [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate is CC(=O)O[C@H]1C(=O)[C@@]2(COC(C)(C)O2)OC[C@H]1O.
What is the InChIKey of [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate?
The InChIKey is YDFQUHIITNAATO-XLDPMVHQSA-N. The full InChI is InChI=1S/C11H16O7/c1-6(12)17-8-7(13)4-15-11(9(8)14)5-16-10(2,3)18-11/h7-8,13H,4-5H2,1-3H3/t7-,8-,11+/m1/s1.
What are the key properties of [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate?
[(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate has a molecular weight of 260.24 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,8R)-8-hydroxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-7-yl] acetate is sourced from PubChem (CID 42643571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).