[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate

C33H28O21 — CID 56590393

IUPAC[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C(O)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C33H28O21/c34-16-1-12(2-17(35)25(16)42)29(46)51-9-24(54-32(49)15-7-22(40)28(45)23(41)8-15)33(50,10-52-30(47)13-3-18(36)26(43)19(37)4-13)11-53-31(48)14-5-20(38)27(44)21(39)6-14/h1-8,24,34-45,50H,9-11H2/t24-/m1/s1
InChIKeyJJNUIPLIYVPQDJ-XMMPIXPASA-N
MW760.57 g/mol
LogP0.98
Rot. Bonds12

About [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate

[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate (PubChem CID 56590393) has the molecular formula C33H28O21 and a molecular weight of 760.57 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate
PubChem CID56590393
Molecular FormulaC33H28O21
Molecular Weight760.57 g/mol
Exact Mass760.11
IUPAC Name[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C(O)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C33H28O21/c34-16-1-12(2-17(35)25(16)42)29(46)51-9-24(54-32(49)15-7-22(40)28(45)23(41)8-15)33(50,10-52-30(47)13-3-18(36)26(43)19(37)4-13)11-53-31(48)14-5-20(38)27(44)21(39)6-14/h1-8,24,34-45,50H,9-11H2/t24-/m1/s1
InChIKeyJJNUIPLIYVPQDJ-XMMPIXPASA-N
XLogP0.98
TPSA368.19 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.57
LogP ≤ 50.98
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

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 [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate with MolForge

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Related Compounds

[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
carbamoyl 3,4,5-trihydroxybenzoate
CID 175186560
[4-formyl-2,3-dihydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]pentyl] 3,4,5-trihydroxybenzoate
CID 162908466
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
[2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3,4,5-trihydroxybenzoate
CID 59350295
[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate
CID 118343579
propyl 3,4,5-trihydroxybenzoate
CID 4947
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
[2-(formyloxymethyl)-2-methyl-3-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate;5-methylbenzene-1,2,3-triol
CID 166464395
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate (CID 56590393) is [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate is O=C(OC[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)C(O)(COC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate?
The InChIKey is JJNUIPLIYVPQDJ-XMMPIXPASA-N. The full InChI is InChI=1S/C33H28O21/c34-16-1-12(2-17(35)25(16)42)29(46)51-9-24(54-32(49)15-7-22(40)28(45)23(41)8-15)33(50,10-52-30(47)13-3-18(36)26(43)19(37)4-13)11-53-31(48)14-5-20(38)27(44)21(39)6-14/h1-8,24,34-45,50H,9-11H2/t24-/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate?
[(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate has a molecular weight of 760.57 g/mol, XLogP of 0.98, 12 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-3-[(3,4,5-trihydroxybenzoyl)oxymethyl]butyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 56590393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).