[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate

C21H22O9 — CID 162811295

IUPAC[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate
SMILESO=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1c(O)cc(O)cc1C=Cc1ccccc1
InChIInChI=1S/C21H22O9/c22-10-15-17(25)18(26)19(27)21(29-15)30-20(28)16-12(8-13(23)9-14(16)24)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-27H,10H2/t15-,17+,18-,19-,21+/m0/s1
InChIKeyWPPYDDRXZLFEFL-KTHBTQLJSA-N
MW418.40 g/mol
LogP0.22
Rot. Bonds5

About [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate

[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate (PubChem CID 162811295) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate
PubChem CID162811295
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate
SMILESO=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1c(O)cc(O)cc1C=Cc1ccccc1
InChIInChI=1S/C21H22O9/c22-10-15-17(25)18(26)19(27)21(29-15)30-20(28)16-12(8-13(23)9-14(16)24)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-27H,10H2/t15-,17+,18-,19-,21+/m0/s1
InChIKeyWPPYDDRXZLFEFL-KTHBTQLJSA-N
XLogP0.22
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-6-(2-phenylethenyl)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163090868
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 162864270
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate;dihydrochloride
CID 174926866
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol;phenol
CID 131712515
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 40626559
(2S,3R,4S,5S,6R)-2-[2,4-difluoro-6-[(E)-2-phenylethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503424
(2S,3S,4S,5S,6R)-2-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125181819
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
CID 154497375
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6-dimethylbenzoate
CID 165356002
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-phenylprop-2-enoate
CID 162906793

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate?
The IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate (CID 162811295) is [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate.
What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate?
The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate is O=C(O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1c(O)cc(O)cc1C=Cc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate?
The InChIKey is WPPYDDRXZLFEFL-KTHBTQLJSA-N. The full InChI is InChI=1S/C21H22O9/c22-10-15-17(25)18(26)19(27)21(29-15)30-20(28)16-12(8-13(23)9-14(16)24)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-27H,10H2/t15-,17+,18-,19-,21+/m0/s1.
What are the key properties of [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate?
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate has a molecular weight of 418.40 g/mol, XLogP of 0.22, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-(2-phenylethenyl)benzoate is sourced from PubChem (CID 162811295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).