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

C13H18O8 — CID 10236522

IUPAC[(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O8/c1-7(14)19-9-5-17-13(6-18-12(3,4)21-13)11(16)10(9)20-8(2)15/h9-10H,5-6H2,1-4H3/t9-,10-,13+/m1/s1
InChIKeyDJTMIVAUVZAXBV-BREBYQMCSA-N
MW302.28 g/mol
LogP-0.07
Rot. Bonds2

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

[(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate (PubChem CID 10236522) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate.

Molecular Properties

Compound Name[(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
PubChem CID10236522
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name[(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)C(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H18O8/c1-7(14)19-9-5-17-13(6-18-12(3,4)21-13)11(16)10(9)20-8(2)15/h9-10H,5-6H2,1-4H3/t9-,10-,13+/m1/s1
InChIKeyDJTMIVAUVZAXBV-BREBYQMCSA-N
XLogP-0.07
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate?
The IUPAC name of [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate (CID 10236522) is [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate.
What is the SMILES notation for [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate?
The canonical SMILES for [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate is CC(=O)O[C@@H]1CO[C@]2(COC(C)(C)O2)C(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate?
The InChIKey is DJTMIVAUVZAXBV-BREBYQMCSA-N. The full InChI is InChI=1S/C13H18O8/c1-7(14)19-9-5-17-13(6-18-12(3,4)21-13)11(16)10(9)20-8(2)15/h9-10H,5-6H2,1-4H3/t9-,10-,13+/m1/s1.
What are the key properties of [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate?
[(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate has a molecular weight of 302.28 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R,8R)-7-acetyloxy-2,2-dimethyl-6-oxo-1,3,10-trioxaspiro[4.5]decan-8-yl] acetate is sourced from PubChem (CID 10236522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).