diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate

C32H46O8 — CID 11584884

IUPACdiethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate
SMILESCCOC(=O)[C@H](Cc1cc(OC)c(O)c(C(C)(C)C)c1)[C@@H](Cc1cc(OC)c(O)c(C(C)(C)C)c1)C(=O)OCC
InChIInChI=1S/C32H46O8/c1-11-39-29(35)21(13-19-15-23(31(3,4)5)27(33)25(17-19)37-9)22(30(36)40-12-2)14-20-16-24(32(6,7)8)28(34)26(18-20)38-10/h15-18,21-22,33-34H,11-14H2,1-10H3/t21-,22-/m1/s1
InChIKeyHGRIZDHGWQQXNQ-FGZHOGPDSA-N
MW558.71 g/mol
LogP5.85
Rot. Bonds11

About diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate

diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate (PubChem CID 11584884) has the molecular formula C32H46O8 and a molecular weight of 558.71 g/mol. Its IUPAC name is diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate
PubChem CID11584884
Molecular FormulaC32H46O8
Molecular Weight558.71 g/mol
Exact Mass558.32
IUPAC Namediethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate
SMILESCCOC(=O)[C@H](Cc1cc(OC)c(O)c(C(C)(C)C)c1)[C@@H](Cc1cc(OC)c(O)c(C(C)(C)C)c1)C(=O)OCC
InChIInChI=1S/C32H46O8/c1-11-39-29(35)21(13-19-15-23(31(3,4)5)27(33)25(17-19)37-9)22(30(36)40-12-2)14-20-16-24(32(6,7)8)28(34)26(18-20)38-10/h15-18,21-22,33-34H,11-14H2,1-10H3/t21-,22-/m1/s1
InChIKeyHGRIZDHGWQQXNQ-FGZHOGPDSA-N
XLogP5.85
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
CID 11851419
2-tert-butyl-6-methoxy-4-(2,2,2-trifluoroethyl)phenol
CID 132552220
ethyl 2-amino-3-(3-bromo-4-hydroxy-5-methoxyphenyl)propanoate
CID 55152164
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
2-tert-butyl-6-methoxybenzene-1,4-diol
CID 121217885
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 19898038
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
3-ethoxy-4-(4-hydroxy-3,5-dimethoxyphenyl)butan-2-one
CID 140767261
ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 92844540

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate?
The IUPAC name of diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate (CID 11584884) is diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate.
What is the SMILES notation for diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate?
The canonical SMILES for diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate is CCOC(=O)[C@H](Cc1cc(OC)c(O)c(C(C)(C)C)c1)[C@@H](Cc1cc(OC)c(O)c(C(C)(C)C)c1)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate?
The InChIKey is HGRIZDHGWQQXNQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C32H46O8/c1-11-39-29(35)21(13-19-15-23(31(3,4)5)27(33)25(17-19)37-9)22(30(36)40-12-2)14-20-16-24(32(6,7)8)28(34)26(18-20)38-10/h15-18,21-22,33-34H,11-14H2,1-10H3/t21-,22-/m1/s1.
What are the key properties of diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate?
diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate has a molecular weight of 558.71 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate is sourced from PubChem (CID 11584884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).