5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H19BrO4 — CID 73212953

IUPAC5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2[C@@H]3CC4C[C@H]2CC(Br)(C4)C3)C(=O)O1
InChIInChI=1S/C16H19BrO4/c1-15(2)20-13(18)12(14(19)21-15)11-9-3-8-4-10(11)7-16(17,5-8)6-9/h8-10H,3-7H2,1-2H3/t8?,9-,10+,16?
InChIKeyXBTGMUXRLWTZIQ-OYCDBOOFSA-N
MW355.23 g/mol
LogP3.09
Rot. Bonds

About 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 73212953) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID73212953
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C2[C@@H]3CC4C[C@H]2CC(Br)(C4)C3)C(=O)O1
InChIInChI=1S/C16H19BrO4/c1-15(2)20-13(18)12(14(19)21-15)11-9-3-8-4-10(11)7-16(17,5-8)6-9/h8-10H,3-7H2,1-2H3/t8?,9-,10+,16?
InChIKeyXBTGMUXRLWTZIQ-OYCDBOOFSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.09
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-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 73212953) is 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C2[C@@H]3CC4C[C@H]2CC(Br)(C4)C3)C(=O)O1.
What is the InChIKey of 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XBTGMUXRLWTZIQ-OYCDBOOFSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-15(2)20-13(18)12(14(19)21-15)11-9-3-8-4-10(11)7-16(17,5-8)6-9/h8-10H,3-7H2,1-2H3/t8?,9-,10+,16?.
What are the key properties of 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 355.23 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3S)-5-bromo-2-adamantylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 73212953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).