(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid

C20H22O10 — CID 172870233

IUPAC(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid
SMILESO=C(O)CC[C@H](Cc1cc(O)c(O)c(O)c1)[C@@H](Cc1cc(O)c(O)c(O)c1)C(=O)O
InChIInChI=1S/C20H22O10/c21-13-5-9(6-14(22)18(13)27)3-11(1-2-17(25)26)12(20(29)30)4-10-7-15(23)19(28)16(24)8-10/h5-8,11-12,21-24,27-28H,1-4H2,(H,25,26)(H,29,30)/t11-,12-/m1/s1
InChIKeySGZZDIIKRUDMEP-VXGBXAGGSA-N
MW422.39 g/mol
LogP1.89
Rot. Bonds9

About (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid

(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid (PubChem CID 172870233) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid
PubChem CID172870233
Molecular FormulaC20H22O10
Molecular Weight422.39 g/mol
Exact Mass422.12
IUPAC Name(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid
SMILESO=C(O)CC[C@H](Cc1cc(O)c(O)c(O)c1)[C@@H](Cc1cc(O)c(O)c(O)c1)C(=O)O
InChIInChI=1S/C20H22O10/c21-13-5-9(6-14(22)18(13)27)3-11(1-2-17(25)26)12(20(29)30)4-10-7-15(23)19(28)16(24)8-10/h5-8,11-12,21-24,27-28H,1-4H2,(H,25,26)(H,29,30)/t11-,12-/m1/s1
InChIKeySGZZDIIKRUDMEP-VXGBXAGGSA-N
XLogP1.89
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 51.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid (CID 172870233) is (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid is O=C(O)CC[C@H](Cc1cc(O)c(O)c(O)c1)[C@@H](Cc1cc(O)c(O)c(O)c1)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid?
The InChIKey is SGZZDIIKRUDMEP-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H22O10/c21-13-5-9(6-14(22)18(13)27)3-11(1-2-17(25)26)12(20(29)30)4-10-7-15(23)19(28)16(24)8-10/h5-8,11-12,21-24,27-28H,1-4H2,(H,25,26)(H,29,30)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid?
(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid has a molecular weight of 422.39 g/mol, XLogP of 1.89, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid is sourced from PubChem (CID 172870233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).