5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H17BrO4 — CID 124764129

IUPAC5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2[C@@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]([C@@H](Br)[C@@H]53)[C@@H]2[C@H]46)C(=O)O1
InChIInChI=1S/C17H17BrO4/c1-17(2)21-15(19)13(16(20)22-17)11-8-4-3-5-7-6(4)10(11)12(7)14(18)9(5)8/h4-10,12,14H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10+,12-,14-/m0/s1
InChIKeyRJGIOBOOMIYNRD-NQLABMFYSA-N
MW365.22 g/mol
LogP2.27
Rot. Bonds

About 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 124764129) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID124764129
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2[C@@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]([C@@H](Br)[C@@H]53)[C@@H]2[C@H]46)C(=O)O1
InChIInChI=1S/C17H17BrO4/c1-17(2)21-15(19)13(16(20)22-17)11-8-4-3-5-7-6(4)10(11)12(7)14(18)9(5)8/h4-10,12,14H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10+,12-,14-/m0/s1
InChIKeyRJGIOBOOMIYNRD-NQLABMFYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 124764129) is 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2[C@@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]([C@@H](Br)[C@@H]53)[C@@H]2[C@H]46)C(=O)O1.
What is the InChIKey of 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is RJGIOBOOMIYNRD-NQLABMFYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-17(2)21-15(19)13(16(20)22-17)11-8-4-3-5-7-6(4)10(11)12(7)14(18)9(5)8/h4-10,12,14H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10+,12-,14-/m0/s1.
What are the key properties of 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 365.22 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,3R,5S,6R,7S,9R,10S,11S)-11-bromo-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 124764129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).