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

C20H27Br2NO11 — CID 123472553

IUPAC2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 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)OCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C20H27Br2NO11/c1-18(2,21)14(26)32-10-20(5,11-33-15(27)19(3,4)22)16(28)30-8-9-31-17(29)34-23-12(24)6-7-13(23)25/h6-7,24-25H,8-11H2,1-5H3
InChIKeyFEJIYLFZCUMZTE-UHFFFAOYSA-N
MW617.24 g/mol
LogP2.45
Rot. Bonds11

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

2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (PubChem CID 123472553) has the molecular formula C20H27Br2NO11 and a molecular weight of 617.24 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
PubChem CID123472553
Molecular FormulaC20H27Br2NO11
Molecular Weight617.24 g/mol
Exact Mass615.00
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 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)OCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C20H27Br2NO11/c1-18(2,21)14(26)32-10-20(5,11-33-15(27)19(3,4)22)16(28)30-8-9-31-17(29)34-23-12(24)6-7-13(23)25/h6-7,24-25H,8-11H2,1-5H3
InChIKeyFEJIYLFZCUMZTE-UHFFFAOYSA-N
XLogP2.45
TPSA159.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.24
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
CID 123778443
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate
CID 146634769
(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
2-[2-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2-bromo-2-methylpropoxy)-2-methylpropanoate
CID 146634815
(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate
CID 90710397
(2,5-dihydroxypyrrol-1-yl) 2-methylsulfonylethyl carbonate
CID 54485637
tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 54472893
(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate
CID 90964031
(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
CID 91214823
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
(2,5-dihydroxypyrrol-1-yl) (4-methylphenyl)methyl carbonate
CID 91471476
[3-[2-[4-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]phenoxy]ethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102257747

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate (CID 123472553) is 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 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)OCCOC(=O)On1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
The InChIKey is FEJIYLFZCUMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Br2NO11/c1-18(2,21)14(26)32-10-20(5,11-33-15(27)19(3,4)22)16(28)30-8-9-31-17(29)34-23-12(24)6-7-13(23)25/h6-7,24-25H,8-11H2,1-5H3.
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate?
2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate has a molecular weight of 617.24 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxyethyl 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate is sourced from PubChem (CID 123472553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).