(3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one

C10H15BrO2 — CID 11218846

IUPAC(3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one
SMILESC=C(CBr)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C10H15BrO2/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h6-7,9H,3-5H2,1-2H3/t6-,7+,9-/m0/s1
InChIKeyHBACHRKPCFMVHL-OOZYFLPDSA-N
MW247.13 g/mol
LogP2.53
Rot. Bonds2

About (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one

(3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one (PubChem CID 11218846) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one
PubChem CID11218846
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one
SMILESC=C(CBr)[C@H]1OC(=O)[C@H](C)C[C@@H]1C
InChIInChI=1S/C10H15BrO2/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h6-7,9H,3-5H2,1-2H3/t6-,7+,9-/m0/s1
InChIKeyHBACHRKPCFMVHL-OOZYFLPDSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one (CID 11218846) is (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one is C=C(CBr)[C@H]1OC(=O)[C@H](C)C[C@@H]1C.
What is the InChIKey of (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one?
The InChIKey is HBACHRKPCFMVHL-OOZYFLPDSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-6-4-7(2)10(12)13-9(6)8(3)5-11/h6-7,9H,3-5H2,1-2H3/t6-,7+,9-/m0/s1.
What are the key properties of (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one?
(3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one has a molecular weight of 247.13 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-(3-bromoprop-1-en-2-yl)-3,5-dimethyloxan-2-one is sourced from PubChem (CID 11218846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).