(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one

C10H15BrO2 — CID 6559228

IUPAC(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESC[C@]1(CBr)[C@H]2CC[C@]1(C)C(=O)OC2
InChIInChI=1S/C10H15BrO2/c1-9-4-3-7(5-13-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7-,9+,10-/m0/s1
InChIKeyVCKREIFDNRPOLS-SFGNSQDASA-N
MW247.13 g/mol
LogP2.36
Rot. Bonds1

About (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one

(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 6559228) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID6559228
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESC[C@]1(CBr)[C@H]2CC[C@]1(C)C(=O)OC2
InChIInChI=1S/C10H15BrO2/c1-9-4-3-7(5-13-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7-,9+,10-/m0/s1
InChIKeyVCKREIFDNRPOLS-SFGNSQDASA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one (CID 6559228) is (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one is C[C@]1(CBr)[C@H]2CC[C@]1(C)C(=O)OC2.
What is the InChIKey of (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is VCKREIFDNRPOLS-SFGNSQDASA-N. The full InChI is InChI=1S/C10H15BrO2/c1-9-4-3-7(5-13-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7-,9+,10-/m0/s1.
What are the key properties of (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one?
(1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 247.13 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S)-8-(bromomethyl)-1,8-dimethyl-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 6559228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).