dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate

C28H38O6 — CID 59749621

IUPACdimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate
SMILESCOC(=O)[C@@H](CCOc1c(C)cc(C)cc1C)[C@@H](CCOc1c(C)cc(C)cc1C)C(=O)OC
InChIInChI=1S/C28H38O6/c1-17-13-19(3)25(20(4)14-17)33-11-9-23(27(29)31-7)24(28(30)32-8)10-12-34-26-21(5)15-18(2)16-22(26)6/h13-16,23-24H,9-12H2,1-8H3/t23-,24+
InChIKeyFEAXAYFMIWZQGD-PSWAGMNNSA-N
MW470.61 g/mol
LogP5.35
Rot. Bonds11

About dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate

dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate (PubChem CID 59749621) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate
PubChem CID59749621
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Namedimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate
SMILESCOC(=O)[C@@H](CCOc1c(C)cc(C)cc1C)[C@@H](CCOc1c(C)cc(C)cc1C)C(=O)OC
InChIInChI=1S/C28H38O6/c1-17-13-19(3)25(20(4)14-17)33-11-9-23(27(29)31-7)24(28(30)32-8)10-12-34-26-21(5)15-18(2)16-22(26)6/h13-16,23-24H,9-12H2,1-8H3/t23-,24+
InChIKeyFEAXAYFMIWZQGD-PSWAGMNNSA-N
XLogP5.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate with MolForge

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Related Compounds

ethyl 2-amino-4-(2,4,6-trimethylphenoxy)butanoate
CID 63039988
1-amino-4-(2,4,6-trimethylphenoxy)butan-2-ol
CID 64821908
2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid
CID 82136541
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
diethyl 2-[2-(4-chloro-2,6-dimethylphenoxy)ethyl]propanedioate
CID 2266460
methyl 2-amino-4-(3,5-dimethylphenoxy)butanoate
CID 63041209
N'-methyl-4-(2,4,6-trimethylphenoxy)butanehydrazide
CID 116820749
1-propyl-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974537
methyl 2-(propan-2-ylamino)-4-(2,3,5-trimethylphenoxy)butanoate
CID 63033342
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
dimethyl 2-[(2,4,6-trimethylphenyl)methyl]propanedioate
CID 94276263

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate?
The IUPAC name of dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate (CID 59749621) is dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate.
What is the SMILES notation for dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate?
The canonical SMILES for dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate is COC(=O)[C@@H](CCOc1c(C)cc(C)cc1C)[C@@H](CCOc1c(C)cc(C)cc1C)C(=O)OC.
What is the InChIKey of dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate?
The InChIKey is FEAXAYFMIWZQGD-PSWAGMNNSA-N. The full InChI is InChI=1S/C28H38O6/c1-17-13-19(3)25(20(4)14-17)33-11-9-23(27(29)31-7)24(28(30)32-8)10-12-34-26-21(5)15-18(2)16-22(26)6/h13-16,23-24H,9-12H2,1-8H3/t23-,24+.
What are the key properties of dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate?
dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate has a molecular weight of 470.61 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3R)-2,3-bis[2-(2,4,6-trimethylphenoxy)ethyl]butanedioate is sourced from PubChem (CID 59749621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).