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

C48H36O30 — CID 87872422

IUPAC[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@]1(C(=O)c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)c2cc(O)c(O)c(O)c2)[C@]1(OC(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C48H36O30/c49-13-32-42(71)46(39(68)14-1-20(50)33(62)21(51)2-14,76-43(72)17-7-26(56)36(65)27(57)8-17)47(40(69)15-3-22(52)34(63)23(53)4-15,77-44(73)18-9-28(58)37(66)29(59)10-18)48(75-32,41(70)16-5-24(54)35(64)25(55)6-16)78-45(74)19-11-30(60)38(67)31(61)12-19/h1-12,32,42,49-67,71H,13H2/t32-,42-,46+,47-,48-/m1/s1
InChIKeyKWNXRBMFSQWBBN-QGOVWUMASA-N
MW1092.79 g/mol
LogP0.83
Rot. Bonds13

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

[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (PubChem CID 87872422) has the molecular formula C48H36O30 and a molecular weight of 1092.79 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
PubChem CID87872422
Molecular FormulaC48H36O30
Molecular Weight1092.79 g/mol
Exact Mass1092.13
IUPAC Name[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
SMILESO=C(O[C@@]1(C(=O)c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)c2cc(O)c(O)c(O)c2)[C@]1(OC(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C48H36O30/c49-13-32-42(71)46(39(68)14-1-20(50)33(62)21(51)2-14,76-43(72)17-7-26(56)36(65)27(57)8-17)47(40(69)15-3-22(52)34(63)23(53)4-15,77-44(73)18-9-28(58)37(66)29(59)10-18)48(75-32,41(70)16-5-24(54)35(64)25(55)6-16)78-45(74)19-11-30(60)38(67)31(61)12-19/h1-12,32,42,49-67,71H,13H2/t32-,42-,46+,47-,48-/m1/s1
InChIKeyKWNXRBMFSQWBBN-QGOVWUMASA-N
XLogP0.83
TPSA543.94 Ų
H-Bond Donors20
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.79
LogP ≤ 50.83
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1030

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

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Related Compounds

[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 163015860
[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3,4,5-trihydroxybenzoate
CID 102517395
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 10426862
[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 51432962
[(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 56835101
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate
CID 73077078
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate
CID 162977711
[3,4-dihydroxy-5-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 14055547
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 123623625
[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 92967410
[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl] 3,4,5-trihydroxybenzoate
CID 14034248
[4,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoyloxy)oxan-3-yl] 3,4,5-trihydroxybenzoate
CID 75079345

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (CID 87872422) is [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate is O=C(O[C@@]1(C(=O)c2cc(O)c(O)c(O)c2)O[C@H](CO)[C@@H](O)[C@@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)c2cc(O)c(O)c(O)c2)[C@]1(OC(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is KWNXRBMFSQWBBN-QGOVWUMASA-N. The full InChI is InChI=1S/C48H36O30/c49-13-32-42(71)46(39(68)14-1-20(50)33(62)21(51)2-14,76-43(72)17-7-26(56)36(65)27(57)8-17)47(40(69)15-3-22(52)34(63)23(53)4-15,77-44(73)18-9-28(58)37(66)29(59)10-18)48(75-32,41(70)16-5-24(54)35(64)25(55)6-16)78-45(74)19-11-30(60)38(67)31(61)12-19/h1-12,32,42,49-67,71H,13H2/t32-,42-,46+,47-,48-/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate?
[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 1092.79 g/mol, XLogP of 0.83, 13 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,3,4-tris(3,4,5-trihydroxybenzoyl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 87872422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).