ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan

C49H73Br2NO16 — CID 159002041

IUPACethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan
SMILESCCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCOC(=O)CCCCCO.CCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCOC(=O)CCCCCOC(=O)CCc1ccco1.O=C=NCc1ccco1
InChIInChI=1S/C25H37BrO8.C18H31BrO6.C6H5NO2/c1-5-31-23(30)24(2,3)18-25(4,26)20(27)14-17-34-21(28)11-7-6-8-15-33-22(29)13-12-19-10-9-16-32-19;1-5-24-16(23)17(2,3)13-18(4,19)14(21)10-12-25-15(22)9-7-6-8-11-20;8-5-7-4-6-2-1-3-9-6/h9-10,16H,5-8,11-15,17-18H2,1-4H3;20H,5-13H2,1-4H3;1-3H,4H2
InChIKeyJRLLWCCTJPUQOK-UHFFFAOYSA-N
MW1091.92 g/mol
LogP9.24
Rot. Bonds32

About ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan

ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan (PubChem CID 159002041) has the molecular formula C49H73Br2NO16 and a molecular weight of 1091.92 g/mol. Its IUPAC name is ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan.

Molecular Properties

Compound Nameethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan
PubChem CID159002041
Molecular FormulaC49H73Br2NO16
Molecular Weight1091.92 g/mol
Exact Mass1089.33
IUPAC Nameethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan
SMILESCCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCOC(=O)CCCCCO.CCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCOC(=O)CCCCCOC(=O)CCc1ccco1.O=C=NCc1ccco1
InChIInChI=1S/C25H37BrO8.C18H31BrO6.C6H5NO2/c1-5-31-23(30)24(2,3)18-25(4,26)20(27)14-17-34-21(28)11-7-6-8-15-33-22(29)13-12-19-10-9-16-32-19;1-5-24-16(23)17(2,3)13-18(4,19)14(21)10-12-25-15(22)9-7-6-8-11-20;8-5-7-4-6-2-1-3-9-6/h9-10,16H,5-8,11-15,17-18H2,1-4H3;20H,5-13H2,1-4H3;1-3H,4H2
InChIKeyJRLLWCCTJPUQOK-UHFFFAOYSA-N
XLogP9.24
TPSA241.58 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.92
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan with MolForge

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Related Compounds

[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
2-bromoethyl 3-(furan-2-yl)propanoate
CID 174386659
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)propanoate
CID 78763973
6-(furan-2-yl)hexoxy-trimethylsilane;1-(furan-2-yl)-6-hydroxyhexan-1-one
CID 160505287
16-hydroxyhexadecyl dodecanoate
CID 166098146
12-hydroxydodecyl dodecanoate
CID 23320424

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan?
The IUPAC name of ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan (CID 159002041) is ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan.
What is the SMILES notation for ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan?
The canonical SMILES for ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan is CCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCOC(=O)CCCCCO.CCOC(=O)C(C)(C)CC(C)(Br)C(=O)CCOC(=O)CCCCCOC(=O)CCc1ccco1.O=C=NCc1ccco1.
What is the InChIKey of ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan?
The InChIKey is JRLLWCCTJPUQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BrO8.C18H31BrO6.C6H5NO2/c1-5-31-23(30)24(2,3)18-25(4,26)20(27)14-17-34-21(28)11-7-6-8-15-33-22(29)13-12-19-10-9-16-32-19;1-5-24-16(23)17(2,3)13-18(4,19)14(21)10-12-25-15(22)9-7-6-8-11-20;8-5-7-4-6-2-1-3-9-6/h9-10,16H,5-8,11-15,17-18H2,1-4H3;20H,5-13H2,1-4H3;1-3H,4H2.
What are the key properties of ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan?
ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan has a molecular weight of 1091.92 g/mol, XLogP of 9.24, 32 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-7-[6-[3-(furan-2-yl)propanoyloxy]hexanoyloxy]-2,2,4-trimethyl-5-oxoheptanoate;ethyl 4-bromo-7-(6-hydroxyhexanoyloxy)-2,2,4-trimethyl-5-oxoheptanoate;2-(isocyanatomethyl)furan is sourced from PubChem (CID 159002041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).