(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol

C20H24O8 — CID 152624756

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol
SMILESCC(c1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C20H24O8/c1-9(10-5-3-2-4-6-10)14-11(22)7-12(23)15(17(14)25)20-19(27)18(26)16(24)13(8-21)28-20/h2-7,9,13,16,18-27H,8H2,1H3/t9?,13-,16-,18+,19-,20+/m1/s1
InChIKeyZCGRKKNIYKFFEV-LGZPJPGSSA-N
MW392.40 g/mol
LogP0.47
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol (PubChem CID 152624756) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol
PubChem CID152624756
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol
SMILESCC(c1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C20H24O8/c1-9(10-5-3-2-4-6-10)14-11(22)7-12(23)15(17(14)25)20-19(27)18(26)16(24)13(8-21)28-20/h2-7,9,13,16,18-27H,8H2,1H3/t9?,13-,16-,18+,19-,20+/m1/s1
InChIKeyZCGRKKNIYKFFEV-LGZPJPGSSA-N
XLogP0.47
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 50.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol (CID 152624756) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol is CC(c1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol?
The InChIKey is ZCGRKKNIYKFFEV-LGZPJPGSSA-N. The full InChI is InChI=1S/C20H24O8/c1-9(10-5-3-2-4-6-10)14-11(22)7-12(23)15(17(14)25)20-19(27)18(26)16(24)13(8-21)28-20/h2-7,9,13,16,18-27H,8H2,1H3/t9?,13-,16-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol has a molecular weight of 392.40 g/mol, XLogP of 0.47, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 152624756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).