(1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione

C16H17BrO5 — CID 139148434

IUPAC(1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione
SMILESCC(=O)[C@@H]1C[C@@H]2C(Br)=C3CCCC[C@@]31C(=O)[C@]21OCC(=O)O1
InChIInChI=1S/C16H17BrO5/c1-8(18)10-6-11-13(17)9-4-2-3-5-15(9,10)14(20)16(11)21-7-12(19)22-16/h10-11H,2-7H2,1H3/t10-,11+,15+,16-/m0/s1
InChIKeySRDXENLSWIFSIJ-TZCMFKBTSA-N
MW369.21 g/mol
LogP2.27
Rot. Bonds1

About (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione

(1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione (PubChem CID 139148434) has the molecular formula C16H17BrO5 and a molecular weight of 369.21 g/mol. Its IUPAC name is (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione.

Molecular Properties

Compound Name(1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione
PubChem CID139148434
Molecular FormulaC16H17BrO5
Molecular Weight369.21 g/mol
Exact Mass368.03
IUPAC Name(1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione
SMILESCC(=O)[C@@H]1C[C@@H]2C(Br)=C3CCCC[C@@]31C(=O)[C@]21OCC(=O)O1
InChIInChI=1S/C16H17BrO5/c1-8(18)10-6-11-13(17)9-4-2-3-5-15(9,10)14(20)16(11)21-7-12(19)22-16/h10-11H,2-7H2,1H3/t10-,11+,15+,16-/m0/s1
InChIKeySRDXENLSWIFSIJ-TZCMFKBTSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione?
The IUPAC name of (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione (CID 139148434) is (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione.
What is the SMILES notation for (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione?
The canonical SMILES for (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione is CC(=O)[C@@H]1C[C@@H]2C(Br)=C3CCCC[C@@]31C(=O)[C@]21OCC(=O)O1.
What is the InChIKey of (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione?
The InChIKey is SRDXENLSWIFSIJ-TZCMFKBTSA-N. The full InChI is InChI=1S/C16H17BrO5/c1-8(18)10-6-11-13(17)9-4-2-3-5-15(9,10)14(20)16(11)21-7-12(19)22-16/h10-11H,2-7H2,1H3/t10-,11+,15+,16-/m0/s1.
What are the key properties of (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione?
(1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione has a molecular weight of 369.21 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,8'S,11'R)-11'-acetyl-7'-bromospiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.01,6]dodec-6-ene]-4,10'-dione is sourced from PubChem (CID 139148434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).