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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate

C42H57NO11S — CID 19822209

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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)CCC(C)(COc1ccc(CC3(CC(=O)OC(C)(C)C)SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C42H57NO11S/c1-25-26(2)35-30(27(3)34(25)49-23-33(46)53-40(10,11)12)18-19-41(13,54-35)24-50-29-16-14-28(15-17-29)20-42(21-31(44)51-38(4,5)6)36(47)43(37(48)55-42)22-32(45)52-39(7,8)9/h14-17H,18-24H2,1-13H3
InChIKeyKMPVDORVYWCCCP-UHFFFAOYSA-N
MW783.98 g/mol
LogP7.55
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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate (PubChem CID 19822209) has the molecular formula C42H57NO11S and a molecular weight of 783.98 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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate
PubChem CID19822209
Molecular FormulaC42H57NO11S
Molecular Weight783.98 g/mol
Exact Mass783.37
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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate
SMILESCc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)CCC(C)(COc1ccc(CC3(CC(=O)OC(C)(C)C)SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C42H57NO11S/c1-25-26(2)35-30(27(3)34(25)49-23-33(46)53-40(10,11)12)18-19-41(13,54-35)24-50-29-16-14-28(15-17-29)20-42(21-31(44)51-38(4,5)6)36(47)43(37(48)55-42)22-32(45)52-39(7,8)9/h14-17H,18-24H2,1-13H3
InChIKeyKMPVDORVYWCCCP-UHFFFAOYSA-N
XLogP7.55
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.98
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate (CID 19822209) 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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate is Cc1c(C)c2c(c(C)c1OCC(=O)OC(C)(C)C)CCC(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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate?
The InChIKey is KMPVDORVYWCCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57NO11S/c1-25-26(2)35-30(27(3)34(25)49-23-33(46)53-40(10,11)12)18-19-41(13,54-35)24-50-29-16-14-28(15-17-29)20-42(21-31(44)51-38(4,5)6)36(47)43(37(48)55-42)22-32(45)52-39(7,8)9/h14-17H,18-24H2,1-13H3.
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]-3,4-dihydrochromen-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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate has a molecular weight of 783.98 g/mol, XLogP of 7.55, 12 rotatable bonds, 0 hydrogen bond donors, and 12 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]-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 19822209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).