[(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate

C16H24O7 — CID 67897229

IUPAC[(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1OC(=O)O)OCC(C)(C)CO3
InChIInChI=1S/C16H24O7/c1-9(17)22-12-4-10-5-16(20-7-15(2,3)8-21-16)6-11(10)13(12)23-14(18)19/h10-13H,4-8H2,1-3H3,(H,18,19)/t10-,11+,12+,13+/m0/s1
InChIKeyLKOONVSIFJQJAS-UMSGYPCISA-N
MW328.36 g/mol
LogP2.18
Rot. Bonds2

About [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate

[(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate (PubChem CID 67897229) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate.

Molecular Properties

Compound Name[(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
PubChem CID67897229
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name[(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1OC(=O)O)OCC(C)(C)CO3
InChIInChI=1S/C16H24O7/c1-9(17)22-12-4-10-5-16(20-7-15(2,3)8-21-16)6-11(10)13(12)23-14(18)19/h10-13H,4-8H2,1-3H3,(H,18,19)/t10-,11+,12+,13+/m0/s1
InChIKeyLKOONVSIFJQJAS-UMSGYPCISA-N
XLogP2.18
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
The IUPAC name of [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate (CID 67897229) is [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate.
What is the SMILES notation for [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
The canonical SMILES for [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate is CC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1OC(=O)O)OCC(C)(C)CO3.
What is the InChIKey of [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
The InChIKey is LKOONVSIFJQJAS-UMSGYPCISA-N. The full InChI is InChI=1S/C16H24O7/c1-9(17)22-12-4-10-5-16(20-7-15(2,3)8-21-16)6-11(10)13(12)23-14(18)19/h10-13H,4-8H2,1-3H3,(H,18,19)/t10-,11+,12+,13+/m0/s1.
What are the key properties of [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
[(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate has a molecular weight of 328.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3'aS,6'aR)-1'-carboxyoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate is sourced from PubChem (CID 67897229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).