(1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol

C12H15BrO3 — CID 100999144

IUPAC(1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol
SMILESOCC1=C[C@H](O)[C@@H]2[C@H]3C[C@@H]4[C@@H](O[C@H]1[C@@H]42)[C@@H]3Br
InChIInChI=1S/C12H15BrO3/c13-10-5-2-6-9-8(5)7(15)1-4(3-14)11(9)16-12(6)10/h1,5-12,14-15H,2-3H2/t5-,6+,7+,8+,9+,10-,11-,12-/m1/s1
InChIKeyJWPRIIPHZVGATQ-CEDOQNOGSA-N
MW287.15 g/mol
LogP0.69
Rot. Bonds1

About (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol

(1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol (PubChem CID 100999144) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol.

Molecular Properties

Compound Name(1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol
PubChem CID100999144
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name(1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol
SMILESOCC1=C[C@H](O)[C@@H]2[C@H]3C[C@@H]4[C@@H](O[C@H]1[C@@H]42)[C@@H]3Br
InChIInChI=1S/C12H15BrO3/c13-10-5-2-6-9-8(5)7(15)1-4(3-14)11(9)16-12(6)10/h1,5-12,14-15H,2-3H2/t5-,6+,7+,8+,9+,10-,11-,12-/m1/s1
InChIKeyJWPRIIPHZVGATQ-CEDOQNOGSA-N
XLogP0.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol?
The IUPAC name of (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol (CID 100999144) is (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol.
What is the SMILES notation for (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol?
The canonical SMILES for (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol is OCC1=C[C@H](O)[C@@H]2[C@H]3C[C@@H]4[C@@H](O[C@H]1[C@@H]42)[C@@H]3Br.
What is the InChIKey of (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol?
The InChIKey is JWPRIIPHZVGATQ-CEDOQNOGSA-N. The full InChI is InChI=1S/C12H15BrO3/c13-10-5-2-6-9-8(5)7(15)1-4(3-14)11(9)16-12(6)10/h1,5-12,14-15H,2-3H2/t5-,6+,7+,8+,9+,10-,11-,12-/m1/s1.
What are the key properties of (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol?
(1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol has a molecular weight of 287.15 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6R,8S,11R,12S)-5-bromo-9-(hydroxymethyl)-7-oxatetracyclo[6.4.0.02,6.04,12]dodec-9-en-11-ol is sourced from PubChem (CID 100999144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).