2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C28H31NO9S — CID 19822201

IUPAC2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(COc1ccc(CC3SC(=O)N(CC(=O)O)C3=O)cc1)O2
InChIInChI=1S/C28H31NO9S/c1-15-16(2)25-20(17(3)24(15)36-13-23(32)33)9-10-28(4,38-25)14-37-19-7-5-18(6-8-19)11-21-26(34)29(12-22(30)31)27(35)39-21/h5-8,21H,9-14H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyDOPGMHAXAZUEAF-UHFFFAOYSA-N
MW557.62 g/mol
LogP3.93
Rot. Bonds10

About 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 19822201) has the molecular formula C28H31NO9S and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID19822201
Molecular FormulaC28H31NO9S
Molecular Weight557.62 g/mol
Exact Mass557.17
IUPAC Name2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(COc1ccc(CC3SC(=O)N(CC(=O)O)C3=O)cc1)O2
InChIInChI=1S/C28H31NO9S/c1-15-16(2)25-20(17(3)24(15)36-13-23(32)33)9-10-28(4,38-25)14-37-19-7-5-18(6-8-19)11-21-26(34)29(12-22(30)31)27(35)39-21/h5-8,21H,9-14H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyDOPGMHAXAZUEAF-UHFFFAOYSA-N
XLogP3.93
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 19822201) is 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(COc1ccc(CC3SC(=O)N(CC(=O)O)C3=O)cc1)O2.
What is the InChIKey of 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DOPGMHAXAZUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO9S/c1-15-16(2)25-20(17(3)24(15)36-13-23(32)33)9-10-28(4,38-25)14-37-19-7-5-18(6-8-19)11-21-26(34)29(12-22(30)31)27(35)39-21/h5-8,21H,9-14H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 557.62 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[6-(carboxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 19822201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).