methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate

C18H28O4 — CID 25267900

IUPACmethyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate
SMILESCC[C@H]1C=C(C(=O)OC)[C@H]2CCC3(OCC(C)(C)CO3)[C@H]2C1
InChIInChI=1S/C18H28O4/c1-5-12-8-14(16(19)20-4)13-6-7-18(15(13)9-12)21-10-17(2,3)11-22-18/h8,12-13,15H,5-7,9-11H2,1-4H3/t12-,13+,15-/m0/s1
InChIKeyYOGGPDWRDOABJC-GUTXKFCHSA-N
MW308.42 g/mol
LogP3.31
Rot. Bonds2

About methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate

methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate (PubChem CID 25267900) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate.

Molecular Properties

Compound Namemethyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate
PubChem CID25267900
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate
SMILESCC[C@H]1C=C(C(=O)OC)[C@H]2CCC3(OCC(C)(C)CO3)[C@H]2C1
InChIInChI=1S/C18H28O4/c1-5-12-8-14(16(19)20-4)13-6-7-18(15(13)9-12)21-10-17(2,3)11-22-18/h8,12-13,15H,5-7,9-11H2,1-4H3/t12-,13+,15-/m0/s1
InChIKeyYOGGPDWRDOABJC-GUTXKFCHSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate?
The IUPAC name of methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate (CID 25267900) is methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate.
What is the SMILES notation for methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate?
The canonical SMILES for methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate is CC[C@H]1C=C(C(=O)OC)[C@H]2CCC3(OCC(C)(C)CO3)[C@H]2C1.
What is the InChIKey of methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate?
The InChIKey is YOGGPDWRDOABJC-GUTXKFCHSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-12-8-14(16(19)20-4)13-6-7-18(15(13)9-12)21-10-17(2,3)11-22-18/h8,12-13,15H,5-7,9-11H2,1-4H3/t12-,13+,15-/m0/s1.
What are the key properties of methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate?
methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3'aS,6'R,7'aS)-6'-ethyl-5,5-dimethylspiro[1,3-dioxane-2,1'-2,3,3a,6,7,7a-hexahydroindene]-4'-carboxylate is sourced from PubChem (CID 25267900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).