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

C42H56N2O12S — CID 19822182

IUPACtert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)/C(=N/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/C42H56N2O12S/c1-24-25(2)35-33(26(3)34(24)51-22-32(47)55-40(10,11)12)29(43-50)19-41(13,56-35)23-52-28-16-14-27(15-17-28)18-42(20-30(45)53-38(4,5)6)36(48)44(37(49)57-42)21-31(46)54-39(7,8)9/h14-17,50H,18-23H2,1-13H3/b43-29+
InChIKeyJGMMQOVZVXLFAG-LYQDPQKGSA-N
MW812.98 g/mol
LogP7.18
Rot. Bonds12

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

tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (PubChem CID 19822182) has the molecular formula C42H56N2O12S and a molecular weight of 812.98 g/mol. Its IUPAC name is tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
PubChem CID19822182
Molecular FormulaC42H56N2O12S
Molecular Weight812.98 g/mol
Exact Mass812.36
IUPAC Nametert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)/C(=N/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/C42H56N2O12S/c1-24-25(2)35-33(26(3)34(24)51-22-32(47)55-40(10,11)12)29(43-50)19-41(13,56-35)23-52-28-16-14-27(15-17-28)18-42(20-30(45)53-38(4,5)6)36(48)44(37(49)57-42)21-31(46)54-39(7,8)9/h14-17,50H,18-23H2,1-13H3/b43-29+
InChIKeyJGMMQOVZVXLFAG-LYQDPQKGSA-N
XLogP7.18
TPSA176.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.98
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate (CID 19822182) is tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is Cc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)/C(=N/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-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
The InChIKey is JGMMQOVZVXLFAG-LYQDPQKGSA-N. The full InChI is InChI=1S/C42H56N2O12S/c1-24-25(2)35-33(26(3)34(24)51-22-32(47)55-40(10,11)12)29(43-50)19-41(13,56-35)23-52-28-16-14-27(15-17-28)18-42(20-30(45)53-38(4,5)6)36(48)44(37(49)57-42)21-31(46)54-39(7,8)9/h14-17,50H,18-23H2,1-13H3/b43-29+.
What are the key properties of tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate?
tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate has a molecular weight of 812.98 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[4-[[(4E)-4-hydroxyimino-2,5,7,8-tetramethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 19822182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).