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

C18H28O7 — CID 67897225

IUPAC[(1'R,2'R,3'aS,6'aR)-1'-ethoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
SMILESCCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCC(C)(C)CO3
InChIInChI=1S/C18H28O7/c1-5-21-16(20)25-15-13-8-18(22-9-17(3,4)10-23-18)7-12(13)6-14(15)24-11(2)19/h12-15H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1
InChIKeyVOTSIRBCXSXTSJ-GBJTYRQASA-N
MW356.42 g/mol
LogP2.66
Rot. Bonds3

About [(1'R,2'R,3'aS,6'aR)-1'-ethoxycarbonyloxy-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'-ethoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate (PubChem CID 67897225) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(1'R,2'R,3'aS,6'aR)-1'-ethoxycarbonyloxy-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'-ethoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
PubChem CID67897225
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name[(1'R,2'R,3'aS,6'aR)-1'-ethoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate
SMILESCCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCC(C)(C)CO3
InChIInChI=1S/C18H28O7/c1-5-21-16(20)25-15-13-8-18(22-9-17(3,4)10-23-18)7-12(13)6-14(15)24-11(2)19/h12-15H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1
InChIKeyVOTSIRBCXSXTSJ-GBJTYRQASA-N
XLogP2.66
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1'R,2'R,3'aS,6'aR)-1'-ethoxycarbonyloxy-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'-ethoxycarbonyloxy-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'-ethoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate (CID 67897225) is [(1'R,2'R,3'aS,6'aR)-1'-ethoxycarbonyloxy-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'-ethoxycarbonyloxy-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'-ethoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate is CCOC(=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'-ethoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] acetate?
The InChIKey is VOTSIRBCXSXTSJ-GBJTYRQASA-N. The full InChI is InChI=1S/C18H28O7/c1-5-21-16(20)25-15-13-8-18(22-9-17(3,4)10-23-18)7-12(13)6-14(15)24-11(2)19/h12-15H,5-10H2,1-4H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of [(1'R,2'R,3'aS,6'aR)-1'-ethoxycarbonyloxy-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'-ethoxycarbonyloxy-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 356.42 g/mol, XLogP of 2.66, 3 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'-ethoxycarbonyloxy-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 67897225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).