(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

C10H13BrO3 — CID 83813770

IUPAC(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@@H]2CC(Br)[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C10H13BrO3/c1-9(2)5-4-6(11)10(9,3)8(13)14-7(5)12/h5-6H,4H2,1-3H3/t5-,6?,10+/m1/s1
InChIKeyKOAAMYXRIVDFLO-UQTGUKRHSA-N
MW261.11 g/mol
LogP1.89
Rot. Bonds

About (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 83813770) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID83813770
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC1(C)[C@@H]2CC(Br)[C@@]1(C)C(=O)OC2=O
InChIInChI=1S/C10H13BrO3/c1-9(2)5-4-6(11)10(9,3)8(13)14-7(5)12/h5-6H,4H2,1-3H3/t5-,6?,10+/m1/s1
InChIKeyKOAAMYXRIVDFLO-UQTGUKRHSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

1,6,6,7,7-pentamethyl-3-oxabicyclo[3.2.0]heptane-2,4-dione
CID 164670622
(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23310004
6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4737082
1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 16637017
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;methane;1,2,6,7-tetramethyl-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 162206832
2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 126639747
7,7a-dibromo-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 101317598
(1S,2R,6R,7R)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 99945947
(1S,2R,6S,7R)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 10821706
(1R,2S,6S,7S)-1,2-dimethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 9497647
(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813688

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (CID 83813770) is (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is CC1(C)[C@@H]2CC(Br)[C@@]1(C)C(=O)OC2=O.
What is the InChIKey of (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is KOAAMYXRIVDFLO-UQTGUKRHSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-9(2)5-4-6(11)10(9,3)8(13)14-7(5)12/h5-6H,4H2,1-3H3/t5-,6?,10+/m1/s1.
What are the key properties of (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 261.11 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-bromo-1,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 83813770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).