3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one

C15H20O9 — CID 91485925

IUPAC3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
SMILESO=C(CC(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C15H20O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)5-9(18)7-1-3-8(17)4-2-7/h1-4,10-17,19-22H,5-6H2/t10-,11?,12-,13+,14-,15?/m1/s1
InChIKeyFDGQHQYGERULNX-GGHVZYJGSA-N
MW344.32 g/mol
LogP-1.90
Rot. Bonds6

About 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one

3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one (PubChem CID 91485925) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
PubChem CID91485925
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
SMILESO=C(CC(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C15H20O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)5-9(18)7-1-3-8(17)4-2-7/h1-4,10-17,19-22H,5-6H2/t10-,11?,12-,13+,14-,15?/m1/s1
InChIKeyFDGQHQYGERULNX-GGHVZYJGSA-N
XLogP-1.90
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 5-1.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
CID 163046599
(2S,3R,4S,5S,6R)-2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174550398
(2S,3S,4S,5R,6S)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848590
(2S,3R,4S,5S,6R)-2-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848592
(2S,3R,4S,5S,6R)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848591
2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75614524
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]oxane-3,4,5-triol
CID 24814098
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
CID 162953040
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
1-(4-hydroxyphenyl)-2-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 25114974
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenoxy)oxolane-3,4-diol
CID 54430133

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one?
The IUPAC name of 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one (CID 91485925) is 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one.
What is the SMILES notation for 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one?
The canonical SMILES for 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one is O=C(CC(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1.
What is the InChIKey of 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one?
The InChIKey is FDGQHQYGERULNX-GGHVZYJGSA-N. The full InChI is InChI=1S/C15H20O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)5-9(18)7-1-3-8(17)4-2-7/h1-4,10-17,19-22H,5-6H2/t10-,11?,12-,13+,14-,15?/m1/s1.
What are the key properties of 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one?
3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one has a molecular weight of 344.32 g/mol, XLogP of -1.90, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one is sourced from PubChem (CID 91485925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).