(1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one

C11H11BrO — CID 2316340

IUPAC(1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one
SMILESO=C1[C@H]2[C@H]3C=C[C@@H]4[C@H]3C[C@H]2[C@@H]4[C@@H]1Br
InChIInChI=1S/C11H11BrO/c12-10-8-4-1-2-5-6(4)3-7(8)9(5)11(10)13/h1-2,4-10H,3H2/t4-,5+,6-,7+,8-,9+,10+/m1/s1
InChIKeySHVDPBAXIYITKD-YZUIMFRBSA-N
MW239.11 g/mol
LogP2.02
Rot. Bonds

About (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one

(1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one (PubChem CID 2316340) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one
PubChem CID2316340
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name(1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one
SMILESO=C1[C@H]2[C@H]3C=C[C@@H]4[C@H]3C[C@H]2[C@@H]4[C@@H]1Br
InChIInChI=1S/C11H11BrO/c12-10-8-4-1-2-5-6(4)3-7(8)9(5)11(10)13/h1-2,4-10H,3H2/t4-,5+,6-,7+,8-,9+,10+/m1/s1
InChIKeySHVDPBAXIYITKD-YZUIMFRBSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 102239353
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CID 124604678
(1S,2R,5R,7S)-tricyclo[3.2.1.02,7]oct-3-en-6-one
CID 131138904
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
CID 10265793
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845185
(2S,6R,8R,10S)-4-amino-5-hydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-3-one
CID 134377457
(1R,2R,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99734903
(1S,2S,6R,7R,8S,10R)-4-(4-bromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311367
(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 124536586
pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one?
The IUPAC name of (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one (CID 2316340) is (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one.
What is the SMILES notation for (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one?
The canonical SMILES for (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one is O=C1[C@H]2[C@H]3C=C[C@@H]4[C@H]3C[C@H]2[C@@H]4[C@@H]1Br.
What is the InChIKey of (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one?
The InChIKey is SHVDPBAXIYITKD-YZUIMFRBSA-N. The full InChI is InChI=1S/C11H11BrO/c12-10-8-4-1-2-5-6(4)3-7(8)9(5)11(10)13/h1-2,4-10H,3H2/t4-,5+,6-,7+,8-,9+,10+/m1/s1.
What are the key properties of (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one?
(1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one has a molecular weight of 239.11 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6R,8S,9R)-4-bromotetracyclo[6.3.0.02,6.05,9]undec-10-en-3-one is sourced from PubChem (CID 2316340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).