[(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate

C33H28O16 — CID 71525158

IUPAC[(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1ccc(O)cc1
InChIInChI=1S/C33H28O16/c34-12-22-27(43)30(48-33(46)15-9-20(39)26(42)21(40)10-15)31(49-32(45)14-3-7-17(36)8-4-14)29(47-22)24-19(38)11-18(37)23(28(24)44)25(41)13-1-5-16(35)6-2-13/h1-11,22,27,29-31,34-40,42-44H,12H2/t22-,27-,29+,30+,31+/m1/s1
InChIKeyHENXGMAQUCSEHW-RYNIEOSLSA-N
MW680.57 g/mol
LogP1.81
Rot. Bonds8

About [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate

[(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate (PubChem CID 71525158) has the molecular formula C33H28O16 and a molecular weight of 680.57 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate
PubChem CID71525158
Molecular FormulaC33H28O16
Molecular Weight680.57 g/mol
Exact Mass680.14
IUPAC Name[(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1ccc(O)cc1
InChIInChI=1S/C33H28O16/c34-12-22-27(43)30(48-33(46)15-9-20(39)26(42)21(40)10-15)31(49-32(45)14-3-7-17(36)8-4-14)29(47-22)24-19(38)11-18(37)23(28(24)44)25(41)13-1-5-16(35)6-2-13/h1-11,22,27,29-31,34-40,42-44H,12H2/t22-,27-,29+,30+,31+/m1/s1
InChIKeyHENXGMAQUCSEHW-RYNIEOSLSA-N
XLogP1.81
TPSA281.20 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.57
LogP ≤ 51.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate (CID 71525158) is [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1ccc(O)cc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is HENXGMAQUCSEHW-RYNIEOSLSA-N. The full InChI is InChI=1S/C33H28O16/c34-12-22-27(43)30(48-33(46)15-9-20(39)26(42)21(40)10-15)31(49-32(45)14-3-7-17(36)8-4-14)29(47-22)24-19(38)11-18(37)23(28(24)44)25(41)13-1-5-16(35)6-2-13/h1-11,22,27,29-31,34-40,42-44H,12H2/t22-,27-,29+,30+,31+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate?
[(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 680.57 g/mol, XLogP of 1.81, 8 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-4-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 71525158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).