methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate

C19H28O5 — CID 25131455

IUPACmethyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=C(C)C[C@]1(C(=O)OC)C(=O)C[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3
InChIInChI=1S/C19H28O5/c1-12(2)7-19(16(21)22-5)14-9-18(8-13(14)6-15(19)20)23-10-17(3,4)11-24-18/h13-14H,1,6-11H2,2-5H3/t13-,14+,19+/m0/s1
InChIKeyXWCIMRQJATYVPD-IQUTYRLHSA-N
MW336.43 g/mol
LogP2.88
Rot. Bonds3

About methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate

methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (PubChem CID 25131455) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
PubChem CID25131455
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate
SMILESC=C(C)C[C@]1(C(=O)OC)C(=O)C[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3
InChIInChI=1S/C19H28O5/c1-12(2)7-19(16(21)22-5)14-9-18(8-13(14)6-15(19)20)23-10-17(3,4)11-24-18/h13-14H,1,6-11H2,2-5H3/t13-,14+,19+/m0/s1
InChIKeyXWCIMRQJATYVPD-IQUTYRLHSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate 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 methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The IUPAC name of methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate (CID 25131455) is methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is C=C(C)C[C@]1(C(=O)OC)C(=O)C[C@H]2CC3(C[C@H]21)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
The InChIKey is XWCIMRQJATYVPD-IQUTYRLHSA-N. The full InChI is InChI=1S/C19H28O5/c1-12(2)7-19(16(21)22-5)14-9-18(8-13(14)6-15(19)20)23-10-17(3,4)11-24-18/h13-14H,1,6-11H2,2-5H3/t13-,14+,19+/m0/s1.
What are the key properties of methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate?
methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,3'aS,6'aR)-5,5-dimethyl-1'-(2-methylprop-2-enyl)-2'-oxospiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-3H-pentalene]-1'-carboxylate is sourced from PubChem (CID 25131455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).