bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate

C12H14Br2O8 — CID 11059347

IUPACbis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)[C@H](C)OC(=O)/C(Br)=C(\Br)C(=O)O[C@@H](C)C(=O)OC
InChIInChI=1S/C12H14Br2O8/c1-5(9(15)19-3)21-11(17)7(13)8(14)12(18)22-6(2)10(16)20-4/h5-6H,1-4H3/b8-7+/t5-,6-/m0/s1
InChIKeyCRFQRLMPXJGOBA-PNWKWMBTSA-N
MW446.04 g/mol
LogP1.20
Rot. Bonds6

About bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate

bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate (PubChem CID 11059347) has the molecular formula C12H14Br2O8 and a molecular weight of 446.04 g/mol. Its IUPAC name is bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namebis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate
PubChem CID11059347
Molecular FormulaC12H14Br2O8
Molecular Weight446.04 g/mol
Exact Mass443.91
IUPAC Namebis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)[C@H](C)OC(=O)/C(Br)=C(\Br)C(=O)O[C@@H](C)C(=O)OC
InChIInChI=1S/C12H14Br2O8/c1-5(9(15)19-3)21-11(17)7(13)8(14)12(18)22-6(2)10(16)20-4/h5-6H,1-4H3/b8-7+/t5-,6-/m0/s1
InChIKeyCRFQRLMPXJGOBA-PNWKWMBTSA-N
XLogP1.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate (CID 11059347) is bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate is COC(=O)[C@H](C)OC(=O)/C(Br)=C(\Br)C(=O)O[C@@H](C)C(=O)OC.
What is the InChIKey of bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
The InChIKey is CRFQRLMPXJGOBA-PNWKWMBTSA-N. The full InChI is InChI=1S/C12H14Br2O8/c1-5(9(15)19-3)21-11(17)7(13)8(14)12(18)22-6(2)10(16)20-4/h5-6H,1-4H3/b8-7+/t5-,6-/m0/s1.
What are the key properties of bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate?
bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate has a molecular weight of 446.04 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 11059347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).