(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone

C19H20O11 — CID 11796566

IUPAC(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
SMILESO=C(c1cccc(O)c1)c1c(O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O
InChIInChI=1S/C19H20O11/c20-5-8-12(23)17(28)18(29)19(30-8)10-15(26)13(24)9(14(25)16(10)27)11(22)6-2-1-3-7(21)4-6/h1-4,8,12,17-21,23-29H,5H2/t8-,12-,17+,18-,19+/m1/s1
InChIKeyFUOCZRUPAXIVLI-LAWIEJEXSA-N
MW424.36 g/mol
LogP-1.04
Rot. Bonds4

About (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone

(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone (PubChem CID 11796566) has the molecular formula C19H20O11 and a molecular weight of 424.36 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
PubChem CID11796566
Molecular FormulaC19H20O11
Molecular Weight424.36 g/mol
Exact Mass424.10
IUPAC Name(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
SMILESO=C(c1cccc(O)c1)c1c(O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O
InChIInChI=1S/C19H20O11/c20-5-8-12(23)17(28)18(29)19(30-8)10-15(26)13(24)9(14(25)16(10)27)11(22)6-2-1-3-7(21)4-6/h1-4,8,12,17-21,23-29H,5H2/t8-,12-,17+,18-,19+/m1/s1
InChIKeyFUOCZRUPAXIVLI-LAWIEJEXSA-N
XLogP-1.04
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500424.36
LogP ≤ 5-1.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 141216919
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
[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 90392297
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 3-hydroxybenzoate
CID 150429859
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
[2,6-dihydroxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 85130465
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-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
CID 75614564
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzamide
CID 46875500

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone?
The IUPAC name of (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) is (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone.
What is the SMILES notation for (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone?
The canonical SMILES for (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone is O=C(c1cccc(O)c1)c1c(O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O.
What is the InChIKey of (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone?
The InChIKey is FUOCZRUPAXIVLI-LAWIEJEXSA-N. The full InChI is InChI=1S/C19H20O11/c20-5-8-12(23)17(28)18(29)19(30-8)10-15(26)13(24)9(14(25)16(10)27)11(22)6-2-1-3-7(21)4-6/h1-4,8,12,17-21,23-29H,5H2/t8-,12-,17+,18-,19+/m1/s1.
What are the key properties of (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone?
(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone has a molecular weight of 424.36 g/mol, XLogP of -1.04, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone is sourced from PubChem (CID 11796566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).