(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

C44H52O20 — CID 172870240

IUPAC(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
SMILESCOc1cc(C[C@@H](CCC(=O)O)[C@@H](Cc2cc(O)c(O)c(OC)c2)C(=O)O)cc(O)c1O.COc1cc(C[C@H](CCC(=O)O)[C@H](Cc2cc(O)c(O)c(OC)c2)C(=O)O)cc(O)c1O
InChIInChI=1S/2C22H26O10/c2*1-31-17-9-11(7-15(23)20(17)27)5-13(3-4-19(25)26)14(22(29)30)6-12-8-16(24)21(28)18(10-12)32-2/h2*7-10,13-14,23-24,27-28H,3-6H2,1-2H3,(H,25,26)(H,29,30)/t2*13-,14-/m10/s1
InChIKeyLGDDRAAHUSWZJL-ATLWNKLRSA-N
MW900.88 g/mol
LogP4.99
Rot. Bonds22

About (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

(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 (PubChem CID 172870240) has the molecular formula C44H52O20 and a molecular weight of 900.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172870240
Molecular FormulaC44H52O20
Molecular Weight900.88 g/mol
Exact Mass900.31
IUPAC Name(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
SMILESCOc1cc(C[C@@H](CCC(=O)O)[C@@H](Cc2cc(O)c(O)c(OC)c2)C(=O)O)cc(O)c1O.COc1cc(C[C@H](CCC(=O)O)[C@H](Cc2cc(O)c(O)c(OC)c2)C(=O)O)cc(O)c1O
InChIInChI=1S/2C22H26O10/c2*1-31-17-9-11(7-15(23)20(17)27)5-13(3-4-19(25)26)14(22(29)30)6-12-8-16(24)21(28)18(10-12)32-2/h2*7-10,13-14,23-24,27-28H,3-6H2,1-2H3,(H,25,26)(H,29,30)/t2*13-,14-/m10/s1
InChIKeyLGDDRAAHUSWZJL-ATLWNKLRSA-N
XLogP4.99
TPSA347.96 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.88
LogP ≤ 54.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid
CID 172869248
(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
CID 172870226
(2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioic acid
CID 11851419
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
dimethyl (2S,3S)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate;dimethyl (2R,3R)-2,3-bis[(3-hydroxy-4,5-dimethoxyphenyl)methyl]hexanedioate
CID 172870243
4-hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoic acid
CID 52920331
(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
3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methylamino)propanoic acid
CID 45359257
diethyl (2R,3R)-2,3-bis[(3-tert-butyl-4-hydroxy-5-methoxyphenyl)methyl]butanedioate
CID 11584884
2-[(3,4,5-trihydroxyphenyl)methyl]propanedioic acid
CID 87115581
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C[C@@H](CCC(=O)O)[C@@H](Cc2cc(O)c(O)c(OC)c2)C(=O)O)cc(O)c1O.COc1cc(C[C@H](CCC(=O)O)[C@H](Cc2cc(O)c(O)c(OC)c2)C(=O)O)cc(O)c1O.
What is the InChIKey of (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?
The InChIKey is LGDDRAAHUSWZJL-ATLWNKLRSA-N. The full InChI is InChI=1S/2C22H26O10/c2*1-31-17-9-11(7-15(23)20(17)27)5-13(3-4-19(25)26)14(22(29)30)6-12-8-16(24)21(28)18(10-12)32-2/h2*7-10,13-14,23-24,27-28H,3-6H2,1-2H3,(H,25,26)(H,29,30)/t2*13-,14-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 900.88 g/mol, XLogP of 4.99, 22 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172870240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).