[(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] 2-methylpropanoate

C19H30O7 — CID 67897338

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] 2-methylpropanoate
SMILESCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(=O)C(C)C)OCC(C)(C)CO3
InChIInChI=1S/C19H30O7/c1-11(2)16(20)25-14-6-12-7-19(23-9-18(3,4)10-24-19)8-13(12)15(14)26-17(21)22-5/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyGWMXBUASADLVET-GBJTYRQASA-N
MW370.44 g/mol
LogP2.90
Rot. Bonds3

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] 2-methylpropanoate

[(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] 2-methylpropanoate (PubChem CID 67897338) has the molecular formula C19H30O7 and a molecular weight of 370.44 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] 2-methylpropanoate.

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] 2-methylpropanoate
PubChem CID67897338
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
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] 2-methylpropanoate
SMILESCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1OC(=O)C(C)C)OCC(C)(C)CO3
InChIInChI=1S/C19H30O7/c1-11(2)16(20)25-14-6-12-7-19(23-9-18(3,4)10-24-19)8-13(12)15(14)26-17(21)22-5/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/m0/s1
InChIKeyGWMXBUASADLVET-GBJTYRQASA-N
XLogP2.90
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.90
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] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 2-methylpropanoate?
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] 2-methylpropanoate (CID 67897338) 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] 2-methylpropanoate.
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] 2-methylpropanoate?
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] 2-methylpropanoate is COC(=O)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 [(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] 2-methylpropanoate?
The InChIKey is GWMXBUASADLVET-GBJTYRQASA-N. The full InChI is InChI=1S/C19H30O7/c1-11(2)16(20)25-14-6-12-7-19(23-9-18(3,4)10-24-19)8-13(12)15(14)26-17(21)22-5/h11-15H,6-10H2,1-5H3/t12-,13+,14+,15+/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] 2-methylpropanoate?
[(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] 2-methylpropanoate has a molecular weight of 370.44 g/mol, XLogP of 2.90, 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'-methoxycarbonyloxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] 2-methylpropanoate is sourced from PubChem (CID 67897338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).