3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid

C19H26O15 — CID 141216919

IUPAC3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESO=C(O)c1c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c(O)c(O)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H26O15/c20-1-3-8(22)12(26)15(29)17(33-3)6-5(19(31)32)7(11(25)14(28)10(6)24)18-16(30)13(27)9(23)4(2-21)34-18/h3-4,8-9,12-13,15-18,20-30H,1-2H2,(H,31,32)/t3-,4-,8-,9-,12+,13+,15-,16-,17?,18?/m1/s1
InChIKeyGAMYGGFOIZVBGK-DXYGFAQXSA-N
MW494.40 g/mol
LogP-4.47
Rot. Bonds5

About 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid

3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (PubChem CID 141216919) has the molecular formula C19H26O15 and a molecular weight of 494.40 g/mol. Its IUPAC name is 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
PubChem CID141216919
Molecular FormulaC19H26O15
Molecular Weight494.40 g/mol
Exact Mass494.13
IUPAC Name3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
SMILESO=C(O)c1c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c(O)c(O)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H26O15/c20-1-3-8(22)12(26)15(29)17(33-3)6-5(19(31)32)7(11(25)14(28)10(6)24)18-16(30)13(27)9(23)4(2-21)34-18/h3-4,8-9,12-13,15-18,20-30H,1-2H2,(H,31,32)/t3-,4-,8-,9-,12+,13+,15-,16-,17?,18?/m1/s1
InChIKeyGAMYGGFOIZVBGK-DXYGFAQXSA-N
XLogP-4.47
TPSA278.29 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.40
LogP ≤ 5-4.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 11796566
ALUMINUM TRIS(3,5,6,8-TETRAHYDROXY-1-METHYL-9,10-DIOXO-7-((2R,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-9,10-DIHYDROANTHRACENE-2-CARBOXYLATE)
CID 126957938
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
CID 75614564
lithium 3-carboxy-5,7,8-trihydroxy-4-methyl-9,10-dioxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-2-olate
CID 131674748
1-phenyl-3-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione
CID 90657444
2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 162660670
3,5,6,8-tetrahydroxy-1-methyl-10-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylic acid
CID 87271257
(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 162920074
3-[3,4,7,9-tetrahydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4,4a,9b-tetrahydro-2H-pyrano[3,2-b][1]benzofuran-8-yl]but-2-enoic acid
CID 85142470
2-(2,6-dihydroxy-4-phenylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5324504
3,5-dihydroxy-4-[3-(4-hydroxyphenyl)-3-oxopropanoyl]-2,6-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate
CID 129320407
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The IUPAC name of 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid (CID 141216919) is 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid.
What is the SMILES notation for 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The canonical SMILES for 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is O=C(O)c1c(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c(O)c(O)c1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
The InChIKey is GAMYGGFOIZVBGK-DXYGFAQXSA-N. The full InChI is InChI=1S/C19H26O15/c20-1-3-8(22)12(26)15(29)17(33-3)6-5(19(31)32)7(11(25)14(28)10(6)24)18-16(30)13(27)9(23)4(2-21)34-18/h3-4,8-9,12-13,15-18,20-30H,1-2H2,(H,31,32)/t3-,4-,8-,9-,12+,13+,15-,16-,17?,18?/m1/s1.
What are the key properties of 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid?
3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid has a molecular weight of 494.40 g/mol, XLogP of -4.47, 5 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid is sourced from PubChem (CID 141216919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).