methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate

C17H26O6 — CID 57098751

IUPACmethyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCC(C)(C)CO3
InChIInChI=1S/C17H26O6/c1-10(18)23-13-5-11-6-17(21-8-16(2,3)9-22-17)7-12(11)14(13)15(19)20-4/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m0/s1
InChIKeyLDKSIMRNUKXQHL-REWJHTLYSA-N
MW326.39 g/mol
LogP1.91
Rot. Bonds2

About methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate

methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (PubChem CID 57098751) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
PubChem CID57098751
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namemethyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(C)=O)OCC(C)(C)CO3
InChIInChI=1S/C17H26O6/c1-10(18)23-13-5-11-6-17(21-8-16(2,3)9-22-17)7-12(11)14(13)15(19)20-4/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m0/s1
InChIKeyLDKSIMRNUKXQHL-REWJHTLYSA-N
XLogP1.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (CID 57098751) is methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is COC(=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 methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The InChIKey is LDKSIMRNUKXQHL-REWJHTLYSA-N. The full InChI is InChI=1S/C17H26O6/c1-10(18)23-13-5-11-6-17(21-8-16(2,3)9-22-17)7-12(11)14(13)15(19)20-4/h11-14H,5-9H2,1-4H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,3'aS,6'aR)-2'-acetyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is sourced from PubChem (CID 57098751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).