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

C15H24O5 — CID 11644887

IUPACmethyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-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]1O)OCC(C)(C)CO3
InChIInChI=1S/C15H24O5/c1-14(2)7-19-15(20-8-14)5-9-4-11(16)12(10(9)6-15)13(17)18-3/h9-12,16H,4-8H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKeyHWPXRWQACGTDLL-WRWGMCAJSA-N
MW284.35 g/mol
LogP1.34
Rot. Bonds1

About methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-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'aR,6'aS)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (PubChem CID 11644887) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-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'aR,6'aS)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate
PubChem CID11644887
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namemethyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-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]1O)OCC(C)(C)CO3
InChIInChI=1S/C15H24O5/c1-14(2)7-19-15(20-8-14)5-9-4-11(16)12(10(9)6-15)13(17)18-3/h9-12,16H,4-8H2,1-3H3/t9-,10+,11-,12-/m1/s1
InChIKeyHWPXRWQACGTDLL-WRWGMCAJSA-N
XLogP1.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-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,2'R,3'aR,6'aS)-2'-hydroxy-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'aR,6'aS)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate (CID 11644887) is methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-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'aR,6'aS)-2'-hydroxy-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'aR,6'aS)-2'-hydroxy-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]1O)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate?
The InChIKey is HWPXRWQACGTDLL-WRWGMCAJSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2)7-19-15(20-8-14)5-9-4-11(16)12(10(9)6-15)13(17)18-3/h9-12,16H,4-8H2,1-3H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-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'aR,6'aS)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate has a molecular weight of 284.35 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,3'aR,6'aS)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylate is sourced from PubChem (CID 11644887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).