[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate

C32H26O20 — CID 91468933

IUPAC[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C32H26O20/c33-15-1-11(2-16(34)25(15)41)29(45)49-9-23(51-31(47)13-5-19(37)27(43)20(38)6-13)24(52-32(48)14-7-21(39)28(44)22(40)8-14)10-50-30(46)12-3-17(35)26(42)18(36)4-12/h1-8,23-24,33-44H,9-10H2/t23-,24+
InChIKeyKTNLGSLSBIUBKC-PSWAGMNNSA-N
MW730.54 g/mol
LogP1.62
Rot. Bonds11

About [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate

[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate (PubChem CID 91468933) has the molecular formula C32H26O20 and a molecular weight of 730.54 g/mol. Its IUPAC name is [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
PubChem CID91468933
Molecular FormulaC32H26O20
Molecular Weight730.54 g/mol
Exact Mass730.10
IUPAC Name[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C32H26O20/c33-15-1-11(2-16(34)25(15)41)29(45)49-9-23(51-31(47)13-5-19(37)27(43)20(38)6-13)24(52-32(48)14-7-21(39)28(44)22(40)8-14)10-50-30(46)12-3-17(35)26(42)18(36)4-12/h1-8,23-24,33-44H,9-10H2/t23-,24+
InChIKeyKTNLGSLSBIUBKC-PSWAGMNNSA-N
XLogP1.62
TPSA347.96 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.54
LogP ≤ 51.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate
CID 56590393
[(2R,3R,4S,5R)-5-[3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxy-6-oxo-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate
CID 87908870
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
[(Z)-3,4,5-trihydroxy-2-methoxy-6-(3,4,5-trihydroxybenzoyl)oxyhex-4-enyl] 3,4,5-trihydroxybenzoate
CID 173495347
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
propyl 3,4,5-trihydroxybenzoate
CID 4947
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
1-(3,4-dihydroxy-5-methylphenyl)-2-methylpropan-1-one;bis(2-methylpropyl 3,4,5-trihydroxybenzoate);bis(2-methyl-1-(3,4,5-trihydroxyphenyl)propan-1-one)
CID 165086770
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
[2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3,4,5-trihydroxybenzoate
CID 59350295

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate (CID 91468933) is [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate is O=C(OC[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate?
The InChIKey is KTNLGSLSBIUBKC-PSWAGMNNSA-N. The full InChI is InChI=1S/C32H26O20/c33-15-1-11(2-16(34)25(15)41)29(45)49-9-23(51-31(47)13-5-19(37)27(43)20(38)6-13)24(52-32(48)14-7-21(39)28(44)22(40)8-14)10-50-30(46)12-3-17(35)26(42)18(36)4-12/h1-8,23-24,33-44H,9-10H2/t23-,24+.
What are the key properties of [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate?
[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate has a molecular weight of 730.54 g/mol, XLogP of 1.62, 11 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 91468933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).