(2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate

C17H23Br2NO8 — CID 123778443

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H23Br2NO8/c1-15(2,18)12(23)26-8-17(5,9-27-13(24)16(3,4)19)14(25)28-20-10(21)6-7-11(20)22/h6-7,21-22H,8-9H2,1-5H3
InChIKeyVXBALQWSJNACKP-UHFFFAOYSA-N
MW529.18 g/mol
LogP2.29
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate

(2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (PubChem CID 123778443) has the molecular formula C17H23Br2NO8 and a molecular weight of 529.18 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
PubChem CID123778443
Molecular FormulaC17H23Br2NO8
Molecular Weight529.18 g/mol
Exact Mass526.98
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)On1c(O)ccc1O
InChIInChI=1S/C17H23Br2NO8/c1-15(2,18)12(23)26-8-17(5,9-27-13(24)16(3,4)19)14(25)28-20-10(21)6-7-11(20)22/h6-7,21-22H,8-9H2,1-5H3
InChIKeyVXBALQWSJNACKP-UHFFFAOYSA-N
XLogP2.29
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.18
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (CID 123778443) is (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is CC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The InChIKey is VXBALQWSJNACKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br2NO8/c1-15(2,18)12(23)26-8-17(5,9-27-13(24)16(3,4)19)14(25)28-20-10(21)6-7-11(20)22/h6-7,21-22H,8-9H2,1-5H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
(2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate has a molecular weight of 529.18 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is sourced from PubChem (CID 123778443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).