(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

C20H28O10 — CID 154497373

IUPAC(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13-,14+,15+,16+,17+,18-,19-,20-/m1/s1
InChIKeyIEBFEMIXXHIISM-XZDFAHJYSA-N
MW428.43 g/mol
LogP-2.02
Rot. Bonds8

About (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol (PubChem CID 154497373) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
PubChem CID154497373
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13-,14+,15+,16+,17+,18-,19-,20-/m1/s1
InChIKeyIEBFEMIXXHIISM-XZDFAHJYSA-N
XLogP-2.02
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

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CID 14079045
Tribenoside
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Phenylethyl beta-D-glucopyranoside
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1-O-trans-Cinnamoyl-beta-D-glucopyranose
CID 5280653
Phenylethyl primeveroside
CID 14704521
2-phenylethyl beta-D-glucopyranoside
CID 468284
Benzyl b-primeveroside
CID 14730864
Hydrangeifolin I
CID 10549806
2-Phenylethyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 11166301
Benzyl beta-d-glucopyranoside
CID 188977
Rosavin
CID 9823887
Benzyl beta-primeveroside
CID 131248

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol (CID 154497373) is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol is OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol?
The InChIKey is IEBFEMIXXHIISM-XZDFAHJYSA-N. The full InChI is InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13-,14+,15+,16+,17+,18-,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol has a molecular weight of 428.43 g/mol, XLogP of -2.02, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 154497373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).