[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

C22H24N2O10 — CID 44605528

IUPAC[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate
SMILESO=C(OC[C@@H](O)[C@@H](O)COC(=O)/C(Cc1ccc(O)cc1)=N\O)/C(Cc1ccc(O)cc1)=N\O
InChIInChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-28,31-32H,9-12H2/b23-17-,24-18-/t19-,20+
InChIKeyBXRQJOBHKCDAJW-KMMADPOHSA-N
MW476.44 g/mol
LogP0.35
Rot. Bonds11

About [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate

[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate (PubChem CID 44605528) has the molecular formula C22H24N2O10 and a molecular weight of 476.44 g/mol. Its IUPAC name is [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate
PubChem CID44605528
Molecular FormulaC22H24N2O10
Molecular Weight476.44 g/mol
Exact Mass476.14
IUPAC Name[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate
SMILESO=C(OC[C@@H](O)[C@@H](O)COC(=O)/C(Cc1ccc(O)cc1)=N\O)/C(Cc1ccc(O)cc1)=N\O
InChIInChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-28,31-32H,9-12H2/b23-17-,24-18-/t19-,20+
InChIKeyBXRQJOBHKCDAJW-KMMADPOHSA-N
XLogP0.35
TPSA198.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.44
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxyimino-3-(4-methylphenyl)propanoate
CID 142461557
(2E)-2-hydroxyimino-3-(4-hydroxyphenyl)-N-(2-sulfanylethyl)propanamide
CID 57326717
3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
2-(4-hydroxyphenyl)acetamide;dihydrate
CID 174796457
4-(2-hydroxyiminopropyl)phenol
CID 572036
3-amino-1-(4-hydroxyphenyl)-3-methylbutan-2-one
CID 116560214
[3-(4-hydroxyphenyl)-2-oxopropanoyl]oxy 3-(4-hydroxyphenyl)-2-oxopropaneperoxoate
CID 141270296
[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200460
[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl] 3-(4-hydroxyphenyl)propanoate
CID 102200464
sodium 2-(4-hydroxyphenyl)acetate
CID 23664575

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate (CID 44605528) is [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate is O=C(OC[C@@H](O)[C@@H](O)COC(=O)/C(Cc1ccc(O)cc1)=N\O)/C(Cc1ccc(O)cc1)=N\O.
What is the InChIKey of [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is BXRQJOBHKCDAJW-KMMADPOHSA-N. The full InChI is InChI=1S/C22H24N2O10/c25-15-5-1-13(2-6-15)9-17(23-31)21(29)33-11-19(27)20(28)12-34-22(30)18(24-32)10-14-3-7-16(26)8-4-14/h1-8,19-20,25-28,31-32H,9-12H2/b23-17-,24-18-/t19-,20+.
What are the key properties of [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate?
[(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 476.44 g/mol, XLogP of 0.35, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dihydroxy-4-[(2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoyl]oxybutyl] (2Z)-2-hydroxyimino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 44605528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).