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

C17H26O7 — CID 67897220

IUPAC[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
SMILESCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCC(C)(C)CO3
InChIInChI=1S/C17H26O7/c1-10(18)23-13-5-11-6-17(21-8-16(2,3)9-22-17)7-12(11)14(13)24-15(19)20-4/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m0/s1
InChIKeyJJRKOSOAGYULID-REWJHTLYSA-N
MW342.39 g/mol
LogP2.27
Rot. Bonds2

About [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-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'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate (PubChem CID 67897220) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-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'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
PubChem CID67897220
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name[(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
SMILESCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCC(C)(C)CO3
InChIInChI=1S/C17H26O7/c1-10(18)23-13-5-11-6-17(21-8-16(2,3)9-22-17)7-12(11)14(13)24-15(19)20-4/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m0/s1
InChIKeyJJRKOSOAGYULID-REWJHTLYSA-N
XLogP2.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-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'-methoxycarbonyloxy-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'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate (CID 67897220) is [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-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'-methoxycarbonyloxy-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'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate is COC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCC(C)(C)CO3.
What is the InChIKey of [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
The InChIKey is JJRKOSOAGYULID-REWJHTLYSA-N. The full InChI is InChI=1S/C17H26O7/c1-10(18)23-13-5-11-6-17(21-8-16(2,3)9-22-17)7-12(11)14(13)24-15(19)20-4/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-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'-methoxycarbonyloxy-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 342.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3'aS,6'aR)-1'-methoxycarbonyloxy-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 67897220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).