[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

C33H26O21 — CID 123535379

IUPAC[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(OC1OC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C33H26O21/c34-14-1-10(2-15(35)23(14)42)29(46)51-22-9-50-33(54-32(49)13-7-20(40)26(45)21(41)8-13)28(53-31(48)12-5-18(38)25(44)19(39)6-12)27(22)52-30(47)11-3-16(36)24(43)17(37)4-11/h1-8,22,27-28,33-45H,9H2/t22-,27-,28-,33?/m1/s1
InChIKeyXQNFOUUSFRMWPI-CSNGIGJRSA-N
MW758.55 g/mol
LogP1.34
Rot. Bonds8

About [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate (PubChem CID 123535379) has the molecular formula C33H26O21 and a molecular weight of 758.55 g/mol. Its IUPAC name is [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID123535379
Molecular FormulaC33H26O21
Molecular Weight758.55 g/mol
Exact Mass758.10
IUPAC Name[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(OC1OC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C33H26O21/c34-14-1-10(2-15(35)23(14)42)29(46)51-22-9-50-33(54-32(49)13-7-20(40)26(45)21(41)8-13)28(53-31(48)12-5-18(38)25(44)19(39)6-12)27(22)52-30(47)11-3-16(36)24(43)17(37)4-11/h1-8,22,27-28,33-45H,9H2/t22-,27-,28-,33?/m1/s1
InChIKeyXQNFOUUSFRMWPI-CSNGIGJRSA-N
XLogP1.34
TPSA357.19 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.55
LogP ≤ 51.34
H-Bond Donors ≤ 512
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'}

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Related Compounds

[6-(3,4,5-trihydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-amino-3,5-dihydroxybenzoate
CID 163515681
[(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 11527881
[(3S,4R,5S,6R)-4,6-dibenzoyloxy-5-methoxyoxan-3-yl] benzoate
CID 163022337
[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[(1R,2S,3S,4S,5R)-2,5-dihydroxy-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
CID 102151025
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11714751
[(6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163901118
[(2S,3S,4S,5R)-2-[2-hydroxy-1,3-dioxo-1,3-bis(3,4,5-trihydroxyphenyl)propan-2-yl]-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 141118966
[(2S,3S,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
(2,3,5-trihydroxycyclohexyl) 3,4,5-trihydroxybenzoate
CID 118481881
[(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 56835101
[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate
CID 53496773

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate (CID 123535379) is [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate is O=C(OC1OC[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is XQNFOUUSFRMWPI-CSNGIGJRSA-N. The full InChI is InChI=1S/C33H26O21/c34-14-1-10(2-15(35)23(14)42)29(46)51-22-9-50-33(54-32(49)13-7-20(40)26(45)21(41)8-13)28(53-31(48)12-5-18(38)25(44)19(39)6-12)27(22)52-30(47)11-3-16(36)24(43)17(37)4-11/h1-8,22,27-28,33-45H,9H2/t22-,27-,28-,33?/m1/s1.
What are the key properties of [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate?
[(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 758.55 g/mol, XLogP of 1.34, 8 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 123535379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).