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

C22H30O5 — CID 11314823

IUPACmethyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate
SMILESC=C(C)C1=CC[C@H]2C(=O)[C@@](C(=O)OC)(C1)[C@@H]1CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C22H30O5/c1-13(2)14-6-7-15-16-9-21(26-11-20(3,4)12-27-21)10-17(16)22(8-14,18(15)23)19(24)25-5/h6,15-17H,1,7-12H2,2-5H3/t15-,16-,17-,22-/m1/s1
InChIKeyIHOLJMVIFKDLIP-PEOGOYOCSA-N
MW374.48 g/mol
LogP3.44
Rot. Bonds2

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

methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate (PubChem CID 11314823) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate
PubChem CID11314823
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate
SMILESC=C(C)C1=CC[C@H]2C(=O)[C@@](C(=O)OC)(C1)[C@@H]1CC3(C[C@@H]12)OCC(C)(C)CO3
InChIInChI=1S/C22H30O5/c1-13(2)14-6-7-15-16-9-21(26-11-20(3,4)12-27-21)10-17(16)22(8-14,18(15)23)19(24)25-5/h6,15-17H,1,7-12H2,2-5H3/t15-,16-,17-,22-/m1/s1
InChIKeyIHOLJMVIFKDLIP-PEOGOYOCSA-N
XLogP3.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[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'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate (CID 11314823) is methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate is C=C(C)C1=CC[C@H]2C(=O)[C@@](C(=O)OC)(C1)[C@@H]1CC3(C[C@@H]12)OCC(C)(C)CO3.
What is the InChIKey of methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate?
The InChIKey is IHOLJMVIFKDLIP-PEOGOYOCSA-N. The full InChI is InChI=1S/C22H30O5/c1-13(2)14-6-7-15-16-9-21(26-11-20(3,4)12-27-21)10-17(16)22(8-14,18(15)23)19(24)25-5/h6,15-17H,1,7-12H2,2-5H3/t15-,16-,17-,22-/m1/s1.
What are the key properties of methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate?
methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,6'S,7'R)-5,5-dimethyl-12'-oxo-10'-prop-1-en-2-ylspiro[1,3-dioxane-2,4'-tricyclo[5.4.1.02,6]dodec-9-ene]-1'-carboxylate is sourced from PubChem (CID 11314823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).