tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C30H37NO7S — CID 19822185

IUPACtert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C30H37NO7S/c1-17-18(2)26-22(19(3)25(17)33)12-13-30(7,38-26)16-36-21-10-8-20(9-11-21)14-23-27(34)31(28(35)39-23)15-24(32)37-29(4,5)6/h8-11,23,33H,12-16H2,1-7H3
InChIKeyZGWLWTHVRJPEGU-UHFFFAOYSA-N
MW555.69 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 19822185) has the molecular formula C30H37NO7S and a molecular weight of 555.69 g/mol. Its IUPAC name is tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID19822185
Molecular FormulaC30H37NO7S
Molecular Weight555.69 g/mol
Exact Mass555.23
IUPAC Nametert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2
InChIInChI=1S/C30H37NO7S/c1-17-18(2)26-22(19(3)25(17)33)12-13-30(7,38-26)16-36-21-10-8-20(9-11-21)14-23-27(34)31(28(35)39-23)15-24(32)37-29(4,5)6/h8-11,23,33H,12-16H2,1-7H3
InChIKeyZGWLWTHVRJPEGU-UHFFFAOYSA-N
XLogP5.43
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 19822185) is tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(CC(=O)OC(C)(C)C)C3=O)cc1)O2.
What is the InChIKey of tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ZGWLWTHVRJPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO7S/c1-17-18(2)26-22(19(3)25(17)33)12-13-30(7,38-26)16-36-21-10-8-20(9-11-21)14-23-27(34)31(28(35)39-23)15-24(32)37-29(4,5)6/h8-11,23,33H,12-16H2,1-7H3.
What are the key properties of tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 555.69 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19822185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).