tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate

C42H55NO12S — CID 19822178

IUPACtert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)C(=O)CC(C)(COc1ccc(CC3(CC(=O)OC(C)(C)C)SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C42H55NO12S/c1-24-25(2)35-33(26(3)34(24)50-22-32(47)54-40(10,11)12)29(44)19-41(13,55-35)23-51-28-16-14-27(15-17-28)18-42(20-30(45)52-38(4,5)6)36(48)43(37(49)56-42)21-31(46)53-39(7,8)9/h14-17H,18-23H2,1-13H3
InChIKeyFMHPRNZVDVVLST-UHFFFAOYSA-N
MW797.96 g/mol
LogP7.19
Rot. Bonds12

About tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate

tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate (PubChem CID 19822178) has the molecular formula C42H55NO12S and a molecular weight of 797.96 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate
PubChem CID19822178
Molecular FormulaC42H55NO12S
Molecular Weight797.96 g/mol
Exact Mass797.34
IUPAC Nametert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)C(=O)CC(C)(COc1ccc(CC3(CC(=O)OC(C)(C)C)SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C42H55NO12S/c1-24-25(2)35-33(26(3)34(24)50-22-32(47)54-40(10,11)12)29(44)19-41(13,55-35)23-51-28-16-14-27(15-17-28)18-42(20-30(45)52-38(4,5)6)36(48)43(37(49)56-42)21-31(46)53-39(7,8)9/h14-17H,18-23H2,1-13H3
InChIKeyFMHPRNZVDVVLST-UHFFFAOYSA-N
XLogP7.19
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.96
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate (CID 19822178) is tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate is Cc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)C(=O)CC(C)(COc1ccc(CC3(CC(=O)OC(C)(C)C)SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2.
What is the InChIKey of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate?
The InChIKey is FMHPRNZVDVVLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55NO12S/c1-24-25(2)35-33(26(3)34(24)50-22-32(47)54-40(10,11)12)29(44)19-41(13,55-35)23-51-28-16-14-27(15-17-28)18-42(20-30(45)52-38(4,5)6)36(48)43(37(49)56-42)21-31(46)53-39(7,8)9/h14-17H,18-23H2,1-13H3.
What are the key properties of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate?
tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate has a molecular weight of 797.96 g/mol, XLogP of 7.19, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-5-[[4-[[2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxo-3H-chromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 19822178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).