[(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate

C17H24O7 — CID 58991093

IUPAC[(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate
SMILESCC(=O)OC1O[C@@H]2C[C@@]1(OC(C)=O)C[C@H]1OC3(CCCCC3)OC21
InChIInChI=1S/C17H24O7/c1-10(18)20-15-16(22-11(2)19)8-12(21-15)14-13(9-16)23-17(24-14)6-4-3-5-7-17/h12-15H,3-9H2,1-2H3/t12-,13-,14?,15?,16-/m1/s1
InChIKeyVGAKJGZMDCPDJT-BKAAIYKLSA-N
MW340.37 g/mol
LogP1.81
Rot. Bonds2

About [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate

[(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate (PubChem CID 58991093) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate.

Molecular Properties

Compound Name[(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate
PubChem CID58991093
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name[(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate
SMILESCC(=O)OC1O[C@@H]2C[C@@]1(OC(C)=O)C[C@H]1OC3(CCCCC3)OC21
InChIInChI=1S/C17H24O7/c1-10(18)20-15-16(22-11(2)19)8-12(21-15)14-13(9-16)23-17(24-14)6-4-3-5-7-17/h12-15H,3-9H2,1-2H3/t12-,13-,14?,15?,16-/m1/s1
InChIKeyVGAKJGZMDCPDJT-BKAAIYKLSA-N
XLogP1.81
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate?
The IUPAC name of [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate (CID 58991093) is [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate.
What is the SMILES notation for [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate?
The canonical SMILES for [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate is CC(=O)OC1O[C@@H]2C[C@@]1(OC(C)=O)C[C@H]1OC3(CCCCC3)OC21.
What is the InChIKey of [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate?
The InChIKey is VGAKJGZMDCPDJT-BKAAIYKLSA-N. The full InChI is InChI=1S/C17H24O7/c1-10(18)20-15-16(22-11(2)19)8-12(21-15)14-13(9-16)23-17(24-14)6-4-3-5-7-17/h12-15H,3-9H2,1-2H3/t12-,13-,14?,15?,16-/m1/s1.
What are the key properties of [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate?
[(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate has a molecular weight of 340.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,8R)-8-acetyloxyspiro[3,5,10-trioxatricyclo[6.2.1.02,6]undecane-4,1'-cyclohexane]-9-yl] acetate is sourced from PubChem (CID 58991093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).