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

C19H30O6 — CID 57173815

IUPACmethyl (1'R,2'R,3'aS,6'aR)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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(=O)C(C)C)OCC(C)(C)CO3
InChIInChI=1S/C19H30O6/c1-11(2)16(20)25-14-6-12-7-19(23-9-18(3,4)10-24-19)8-13(12)15(14)17(21)22-5/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyAJWLNJKKTVBBKU-GBJTYRQASA-N
MW354.44 g/mol
LogP2.54
Rot. Bonds3

About methyl (1'R,2'R,3'aS,6'aR)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (PubChem CID 57173815) 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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
PubChem CID57173815
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Namemethyl (1'R,2'R,3'aS,6'aR)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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(=O)C(C)C)OCC(C)(C)CO3
InChIInChI=1S/C19H30O6/c1-11(2)16(20)25-14-6-12-7-19(23-9-18(3,4)10-24-19)8-13(12)15(14)17(21)22-5/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyAJWLNJKKTVBBKU-GBJTYRQASA-N
XLogP2.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1'R,2'R,3'aS,6'aR)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (CID 57173815) is methyl (1'R,2'R,3'aS,6'aR)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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(=O)C(C)C)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'R,2'R,3'aS,6'aR)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The InChIKey is AJWLNJKKTVBBKU-GBJTYRQASA-N. The full InChI is InChI=1S/C19H30O6/c1-11(2)16(20)25-14-6-12-7-19(23-9-18(3,4)10-24-19)8-13(12)15(14)17(21)22-5/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of methyl (1'R,2'R,3'aS,6'aR)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[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 2.54, 3 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)-5,5-dimethyl-2'-(2-methylpropanoyloxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is sourced from PubChem (CID 57173815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).