(1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one

C16H15BrO5 — CID 73356978

IUPAC(1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
SMILESCC1O[C@]23CC(c4ccc(Br)cc4)OC(=O)C2=C[C@@]1(C)OO3
InChIInChI=1S/C16H15BrO5/c1-9-15(2)7-12-14(18)19-13(8-16(12,20-9)22-21-15)10-3-5-11(17)6-4-10/h3-7,9,13H,8H2,1-2H3/t9?,13?,15-,16+/m1/s1
InChIKeyZSQJJSGOMNLPIP-KWQPOOPASA-N
MW367.20 g/mol
LogP3.20
Rot. Bonds1

About (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one

(1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one (PubChem CID 73356978) has the molecular formula C16H15BrO5 and a molecular weight of 367.20 g/mol. Its IUPAC name is (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one.

Molecular Properties

Compound Name(1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
PubChem CID73356978
Molecular FormulaC16H15BrO5
Molecular Weight367.20 g/mol
Exact Mass366.01
IUPAC Name(1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
SMILESCC1O[C@]23CC(c4ccc(Br)cc4)OC(=O)C2=C[C@@]1(C)OO3
InChIInChI=1S/C16H15BrO5/c1-9-15(2)7-12-14(18)19-13(8-16(12,20-9)22-21-15)10-3-5-11(17)6-4-10/h3-7,9,13H,8H2,1-2H3/t9?,13?,15-,16+/m1/s1
InChIKeyZSQJJSGOMNLPIP-KWQPOOPASA-N
XLogP3.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The IUPAC name of (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one (CID 73356978) is (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one.
What is the SMILES notation for (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The canonical SMILES for (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one is CC1O[C@]23CC(c4ccc(Br)cc4)OC(=O)C2=C[C@@]1(C)OO3.
What is the InChIKey of (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The InChIKey is ZSQJJSGOMNLPIP-KWQPOOPASA-N. The full InChI is InChI=1S/C16H15BrO5/c1-9-15(2)7-12-14(18)19-13(8-16(12,20-9)22-21-15)10-3-5-11(17)6-4-10/h3-7,9,13H,8H2,1-2H3/t9?,13?,15-,16+/m1/s1.
What are the key properties of (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
(1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one has a molecular weight of 367.20 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-3-(4-bromophenyl)-8,12-dimethyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one is sourced from PubChem (CID 73356978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).