[(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C34H28O21 — CID 11650696

IUPAC[(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[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/C34H28O21/c35-15-1-11(2-16(36)26(15)43)31(47)51-10-24-30(55-34(50)14-7-21(41)29(46)22(42)8-14)23(53-32(48)12-3-17(37)27(44)18(38)4-12)9-25(52-24)54-33(49)13-5-19(39)28(45)20(40)6-13/h1-8,23-25,30,35-46H,9-10H2/t23-,24-,25-,30+/m1/s1
InChIKeySEKWCJPNNBWVAZ-GBRARVNLSA-N
MW772.58 g/mol
LogP1.73
Rot. Bonds9

About [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 11650696) has the molecular formula C34H28O21 and a molecular weight of 772.58 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID11650696
Molecular FormulaC34H28O21
Molecular Weight772.58 g/mol
Exact Mass772.11
IUPAC Name[(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILESO=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[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/C34H28O21/c35-15-1-11(2-16(36)26(15)43)31(47)51-10-24-30(55-34(50)14-7-21(41)29(46)22(42)8-14)23(53-32(48)12-3-17(37)27(44)18(38)4-12)9-25(52-24)54-33(49)13-5-19(39)28(45)20(40)6-13/h1-8,23-25,30,35-46H,9-10H2/t23-,24-,25-,30+/m1/s1
InChIKeySEKWCJPNNBWVAZ-GBRARVNLSA-N
XLogP1.73
TPSA357.19 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.58
LogP ≤ 51.73
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'}

Analyze [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 18709973
[(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,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 162366981
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11714751
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2S,3R,4S,5S,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 92967419
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-4,5,6-tris[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 160900281
CID 175827657
CID 175827657
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144
[(2R,3S,4R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
CID 167273482
[6-[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163031085

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 11650696) is [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C[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 [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
The InChIKey is SEKWCJPNNBWVAZ-GBRARVNLSA-N. The full InChI is InChI=1S/C34H28O21/c35-15-1-11(2-16(36)26(15)43)31(47)51-10-24-30(55-34(50)14-7-21(41)29(46)22(42)8-14)23(53-32(48)12-3-17(37)27(44)18(38)4-12)9-25(52-24)54-33(49)13-5-19(39)28(45)20(40)6-13/h1-8,23-25,30,35-46H,9-10H2/t23-,24-,25-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?
[(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 772.58 g/mol, XLogP of 1.73, 9 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 11650696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).