(1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione

C10H13BrO3 — CID 12993237

IUPAC(1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
SMILESCC1(C)[C@@H]2CCC(=O)[C@@]1(CBr)OC2=O
InChIInChI=1S/C10H13BrO3/c1-9(2)6-3-4-7(12)10(9,5-11)14-8(6)13/h6H,3-5H2,1-2H3/t6-,10-/m1/s1
InChIKeyQNSIJHILEUYGEO-LHLIQPBNSA-N
MW261.11 g/mol
LogP1.68
Rot. Bonds1

About (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione

(1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione (PubChem CID 12993237) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione.

Molecular Properties

Compound Name(1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
PubChem CID12993237
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name(1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
SMILESCC1(C)[C@@H]2CCC(=O)[C@@]1(CBr)OC2=O
InChIInChI=1S/C10H13BrO3/c1-9(2)6-3-4-7(12)10(9,5-11)14-8(6)13/h6H,3-5H2,1-2H3/t6-,10-/m1/s1
InChIKeyQNSIJHILEUYGEO-LHLIQPBNSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione
CID 102568082
1-(bromomethyl)-8,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 16637017
(1R,2S,5R,8S,11S)-5-(hydroxymethyl)-12,12-dimethyl-6-oxatetracyclo[6.5.0.01,5.02,11]tridecane-4,7-dione
CID 162852647
(3S)-3-tert-butyl-2,2-dimethylcyclopentan-1-one
CID 70539958
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
3-(hydroxymethyl)-2,2-dimethylcyclopentan-1-one
CID 10997135
(5S)-5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 11229802
5,8,8-trimethyl-6-azabicyclo[3.2.1]octane-4,7-dione
CID 5222842
(1S,5R)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 83813688
2,2-dimethyloxolan-3-one
CID 13010294
(1S,4S,5S)-4-(bromomethyl)-1,5-dimethyl-3,9-dioxatricyclo[3.3.1.02,4]nonan-6-one
CID 101184301
(8aR)-4a-ethyl-2,8,8-trimethyl-2,3,4,5,6,8a-hexahydrochromen-7-one
CID 135272616

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione?
The IUPAC name of (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione (CID 12993237) is (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione.
What is the SMILES notation for (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione?
The canonical SMILES for (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione is CC1(C)[C@@H]2CCC(=O)[C@@]1(CBr)OC2=O.
What is the InChIKey of (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione?
The InChIKey is QNSIJHILEUYGEO-LHLIQPBNSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-9(2)6-3-4-7(12)10(9,5-11)14-8(6)13/h6H,3-5H2,1-2H3/t6-,10-/m1/s1.
What are the key properties of (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione?
(1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione has a molecular weight of 261.11 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-(bromomethyl)-8,8-dimethyl-6-oxabicyclo[3.2.1]octane-4,7-dione is sourced from PubChem (CID 12993237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).