methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate

C16H22O4 — CID 146165747

IUPACmethyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate
SMILESCOC(=O)C1=CCC[C@@]23CCC(CC12)CC31OCCO1
InChIInChI=1S/C16H22O4/c1-18-14(17)12-3-2-5-15-6-4-11(9-13(12)15)10-16(15)19-7-8-20-16/h3,11,13H,2,4-10H2,1H3/t11?,13?,15-/m1/s1
InChIKeyIQGDEKYJLOGJOF-ABIUDSBCSA-N
MW278.35 g/mol
LogP2.43
Rot. Bonds1

About methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate

methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate (PubChem CID 146165747) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate
PubChem CID146165747
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate
SMILESCOC(=O)C1=CCC[C@@]23CCC(CC12)CC31OCCO1
InChIInChI=1S/C16H22O4/c1-18-14(17)12-3-2-5-15-6-4-11(9-13(12)15)10-16(15)19-7-8-20-16/h3,11,13H,2,4-10H2,1H3/t11?,13?,15-/m1/s1
InChIKeyIQGDEKYJLOGJOF-ABIUDSBCSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate?
The IUPAC name of methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate (CID 146165747) is methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate.
What is the SMILES notation for methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate?
The canonical SMILES for methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate is COC(=O)C1=CCC[C@@]23CCC(CC12)CC31OCCO1.
What is the InChIKey of methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate?
The InChIKey is IQGDEKYJLOGJOF-ABIUDSBCSA-N. The full InChI is InChI=1S/C16H22O4/c1-18-14(17)12-3-2-5-15-6-4-11(9-13(12)15)10-16(15)19-7-8-20-16/h3,11,13H,2,4-10H2,1H3/t11?,13?,15-/m1/s1.
What are the key properties of methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate?
methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S)-spiro[1,3-dioxolane-2,10'-tricyclo[6.2.2.01,6]dodec-4-ene]-5'-carboxylate is sourced from PubChem (CID 146165747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).