methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate

C21H28O5 — CID 25131453

IUPACmethyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate
SMILESC=CC1=CC[C@@H]2C(=O)[C@](C(=O)OC)(C1)[C@H]1CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C21H28O5/c1-5-13-6-7-14-15-9-20(25-11-19(2,3)12-26-20)10-16(15)21(8-13,17(14)22)18(23)24-4/h5-6,14-16H,1,7-12H2,2-4H3/t14-,15-,16-,21-/m0/s1
InChIKeyAOCHKJYQVGHHNE-OSAWLIQMSA-N
MW360.45 g/mol
LogP3.05
Rot. Bonds2

About methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate

methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate (PubChem CID 25131453) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate
PubChem CID25131453
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate
SMILESC=CC1=CC[C@@H]2C(=O)[C@](C(=O)OC)(C1)[C@H]1CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C21H28O5/c1-5-13-6-7-14-15-9-20(25-11-19(2,3)12-26-20)10-16(15)21(8-13,17(14)22)18(23)24-4/h5-6,14-16H,1,7-12H2,2-4H3/t14-,15-,16-,21-/m0/s1
InChIKeyAOCHKJYQVGHHNE-OSAWLIQMSA-N
XLogP3.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate?
The IUPAC name of methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate (CID 25131453) is methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate.
What is the SMILES notation for methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate?
The canonical SMILES for methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate is C=CC1=CC[C@@H]2C(=O)[C@](C(=O)OC)(C1)[C@H]1CC3(C[C@@H]21)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate?
The InChIKey is AOCHKJYQVGHHNE-OSAWLIQMSA-N. The full InChI is InChI=1S/C21H28O5/c1-5-13-6-7-14-15-9-20(25-11-19(2,3)12-26-20)10-16(15)21(8-13,17(14)22)18(23)24-4/h5-6,14-16H,1,7-12H2,2-4H3/t14-,15-,16-,21-/m0/s1.
What are the key properties of methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate?
methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,2'S,6'R,7'S)-10'-ethenyl-5,5-dimethyl-12'-oxospiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate is sourced from PubChem (CID 25131453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).