methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate

C15H25BrO4 — CID 59412374

IUPACmethyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
SMILESCOC(=O)[C@@H](CC(Br)[C@@H]1CC(C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C15H25BrO4/c1-8(2)10(14(17)19-5)6-12(16)13-7-11(9(3)4)15(18)20-13/h8-13H,6-7H2,1-5H3/t10-,11?,12?,13-/m0/s1
InChIKeyOTQRRRMGBNDVHC-WTIISPKJSA-N
MW349.27 g/mol
LogP3.17
Rot. Bonds6

About methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate

methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate (PubChem CID 59412374) has the molecular formula C15H25BrO4 and a molecular weight of 349.27 g/mol. Its IUPAC name is methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
PubChem CID59412374
Molecular FormulaC15H25BrO4
Molecular Weight349.27 g/mol
Exact Mass348.09
IUPAC Namemethyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate
SMILESCOC(=O)[C@@H](CC(Br)[C@@H]1CC(C(C)C)C(=O)O1)C(C)C
InChIInChI=1S/C15H25BrO4/c1-8(2)10(14(17)19-5)6-12(16)13-7-11(9(3)4)15(18)20-13/h8-13H,6-7H2,1-5H3/t10-,11?,12?,13-/m0/s1
InChIKeyOTQRRRMGBNDVHC-WTIISPKJSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The IUPAC name of methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate (CID 59412374) is methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The canonical SMILES for methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate is COC(=O)[C@@H](CC(Br)[C@@H]1CC(C(C)C)C(=O)O1)C(C)C.
What is the InChIKey of methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
The InChIKey is OTQRRRMGBNDVHC-WTIISPKJSA-N. The full InChI is InChI=1S/C15H25BrO4/c1-8(2)10(14(17)19-5)6-12(16)13-7-11(9(3)4)15(18)20-13/h8-13H,6-7H2,1-5H3/t10-,11?,12?,13-/m0/s1.
What are the key properties of methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate?
methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate has a molecular weight of 349.27 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-bromo-4-[(2S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanoate is sourced from PubChem (CID 59412374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).