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

C28H38O8 — CID 11851419

IUPAC(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
SMILESCOc1cc(C[C@@H](C(=O)O)[C@@H](Cc2cc(OC)c(O)c(C(C)(C)C)c2)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38O8/c1-27(2,3)19-11-15(13-21(35-7)23(19)29)9-17(25(31)32)18(26(33)34)10-16-12-20(28(4,5)6)24(30)22(14-16)36-8/h11-14,17-18,29-30H,9-10H2,1-8H3,(H,31,32)(H,33,34)/t17-,18-/m1/s1
InChIKeyDZRIOJXVUGYWJA-QZTJIDSGSA-N
MW502.60 g/mol
LogP4.90
Rot. Bonds9

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

(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid (PubChem CID 11851419) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
PubChem CID11851419
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
SMILESCOc1cc(C[C@@H](C(=O)O)[C@@H](Cc2cc(OC)c(O)c(C(C)(C)C)c2)C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38O8/c1-27(2,3)19-11-15(13-21(35-7)23(19)29)9-17(25(31)32)18(26(33)34)10-16-12-20(28(4,5)6)24(30)22(14-16)36-8/h11-14,17-18,29-30H,9-10H2,1-8H3,(H,31,32)(H,33,34)/t17-,18-/m1/s1
InChIKeyDZRIOJXVUGYWJA-QZTJIDSGSA-N
XLogP4.90
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate
CID 11584884
2-tert-butyl-6-methoxy-4-(2,2,2-trifluoroethyl)phenol
CID 132552220
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
(2S,3S)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid
CID 172870240
2-tert-butyl-6-methoxybenzene-1,4-diol
CID 121217885
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
dimethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentanedioate
CID 19898038
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
CID 116930605

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid (CID 11851419) is (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid is COc1cc(C[C@@H](C(=O)O)[C@@H](Cc2cc(OC)c(O)c(C(C)(C)C)c2)C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid?
The InChIKey is DZRIOJXVUGYWJA-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H38O8/c1-27(2,3)19-11-15(13-21(35-7)23(19)29)9-17(25(31)32)18(26(33)34)10-16-12-20(28(4,5)6)24(30)22(14-16)36-8/h11-14,17-18,29-30H,9-10H2,1-8H3,(H,31,32)(H,33,34)/t17-,18-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid?
(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid has a molecular weight of 502.60 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid is sourced from PubChem (CID 11851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).