2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid

C33H39NO8S — CID 87875370

IUPAC2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)O)CCCC1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C33H39NO8S/c1-19-20(2)29-24(21(3)28(19)41-27(37)17-33(16-26(35)36)12-5-6-13-33)11-14-32(4,42-29)18-40-23-9-7-22(8-10-23)15-25-30(38)34-31(39)43-25/h7-10,25H,5-6,11-18H2,1-4H3,(H,35,36)(H,34,38,39)
InChIKeyKGNJSTYYDCUTDV-UHFFFAOYSA-N
MW609.74 g/mol
LogP6.00
Rot. Bonds10

About 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 87875370) has the molecular formula C33H39NO8S and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID87875370
Molecular FormulaC33H39NO8S
Molecular Weight609.74 g/mol
Exact Mass609.24
IUPAC Name2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)O)CCCC1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C33H39NO8S/c1-19-20(2)29-24(21(3)28(19)41-27(37)17-33(16-26(35)36)12-5-6-13-33)11-14-32(4,42-29)18-40-23-9-7-22(8-10-23)15-25-30(38)34-31(39)43-25/h7-10,25H,5-6,11-18H2,1-4H3,(H,35,36)(H,34,38,39)
InChIKeyKGNJSTYYDCUTDV-UHFFFAOYSA-N
XLogP6.00
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid (CID 87875370) is 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid is Cc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)O)CCCC1)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2.
What is the InChIKey of 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is KGNJSTYYDCUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO8S/c1-19-20(2)29-24(21(3)28(19)41-27(37)17-33(16-26(35)36)12-5-6-13-33)11-14-32(4,42-29)18-40-23-9-7-22(8-10-23)15-25-30(38)34-31(39)43-25/h7-10,25H,5-6,11-18H2,1-4H3,(H,35,36)(H,34,38,39).
What are the key properties of 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 609.74 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 87875370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).