(9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one

C12H13BrO3 — CID 25060552

IUPAC(9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one
SMILESO=C1C23C=C(Br)C(CC2CCOC3)[C@@]12CO2
InChIInChI=1S/C12H13BrO3/c13-9-4-11-5-15-2-1-7(11)3-8(9)12(6-16-12)10(11)14/h4,7-8H,1-3,5-6H2/t7?,8?,11?,12-/m0/s1
InChIKeyLQCSCPJEWKACNP-OLYDNFLYSA-N
MW285.14 g/mol
LogP1.66
Rot. Bonds

About (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one

(9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one (PubChem CID 25060552) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one.

Molecular Properties

Compound Name(9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one
PubChem CID25060552
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one
SMILESO=C1C23C=C(Br)C(CC2CCOC3)[C@@]12CO2
InChIInChI=1S/C12H13BrO3/c13-9-4-11-5-15-2-1-7(11)3-8(9)12(6-16-12)10(11)14/h4,7-8H,1-3,5-6H2/t7?,8?,11?,12-/m0/s1
InChIKeyLQCSCPJEWKACNP-OLYDNFLYSA-N
XLogP1.66
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one?
The IUPAC name of (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one (CID 25060552) is (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one.
What is the SMILES notation for (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one?
The canonical SMILES for (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one is O=C1C23C=C(Br)C(CC2CCOC3)[C@@]12CO2.
What is the InChIKey of (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one?
The InChIKey is LQCSCPJEWKACNP-OLYDNFLYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-9-4-11-5-15-2-1-7(11)3-8(9)12(6-16-12)10(11)14/h4,7-8H,1-3,5-6H2/t7?,8?,11?,12-/m0/s1.
What are the key properties of (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one?
(9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one has a molecular weight of 285.14 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-12-bromospiro[3-oxatricyclo[6.2.2.01,6]dodec-11-ene-9,2'-oxirane]-10-one is sourced from PubChem (CID 25060552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).