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

C19H30O6 — CID 57298027

IUPACmethyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C(=O)OC)OCC(C)(C)CO3
InChIInChI=1S/C19H30O6/c1-5-6-15(20)25-14-7-12-8-19(23-10-18(2,3)11-24-19)9-13(12)16(14)17(21)22-4/h12-14,16H,5-11H2,1-4H3/t12-,13+,14+,16+/m0/s1
InChIKeyMANOQXIURZFCAP-DSJMHWKBSA-N
MW354.44 g/mol
LogP2.69
Rot. Bonds4

About methyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-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'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (PubChem CID 57298027) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is methyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-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'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
PubChem CID57298027
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Namemethyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C(=O)OC)OCC(C)(C)CO3
InChIInChI=1S/C19H30O6/c1-5-6-15(20)25-14-7-12-8-19(23-10-18(2,3)11-24-19)9-13(12)16(14)17(21)22-4/h12-14,16H,5-11H2,1-4H3/t12-,13+,14+,16+/m0/s1
InChIKeyMANOQXIURZFCAP-DSJMHWKBSA-N
XLogP2.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-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'-butanoyloxy-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'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (CID 57298027) is methyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-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'-butanoyloxy-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'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is CCCC(=O)O[C@@H]1C[C@H]2CC3(C[C@H]2[C@H]1C(=O)OC)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The InChIKey is MANOQXIURZFCAP-DSJMHWKBSA-N. The full InChI is InChI=1S/C19H30O6/c1-5-6-15(20)25-14-7-12-8-19(23-10-18(2,3)11-24-19)9-13(12)16(14)17(21)22-4/h12-14,16H,5-11H2,1-4H3/t12-,13+,14+,16+/m0/s1.
What are the key properties of methyl (1'R,2'R,3'aS,6'aR)-2'-butanoyloxy-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'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate has a molecular weight of 354.44 g/mol, XLogP of 2.69, 4 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'-butanoyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is sourced from PubChem (CID 57298027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).