(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H22O8 — CID 69245694

About (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 69245694) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 69245694
• Molecular Formula: C20H22O8
• Molecular Weight: 390.39 g/mol
• Exact Mass: 390.13
• IUPAC Name: (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/t16-,17-,18+,19-,20?/m1/s1
• InChIKey: HSTZMXCBWJGKHG-QUIYGKKVSA-N
• XLogP: 0.45
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.39
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 69245694) is (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HSTZMXCBWJGKHG-QUIYGKKVSA-N. The full InChI is InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/t16-,17-,18+,19-,20?/m1/s1.

What are the key properties of (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 390.39 g/mol, XLogP of 0.45, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R)-2-[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 69245694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).