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

C20H28O10 — CID 75130937

IUPAC2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol
SMILESOCC1OC(OCC2OC(OCC=Cc3ccccc3)C(O)C(O)C2O)C(O)C1O
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
InChIKeyIEBFEMIXXHIISM-UHFFFAOYSA-N
MW428.43 g/mol
LogP-2.02
Rot. Bonds8

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

2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol (PubChem CID 75130937) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol
PubChem CID75130937
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol
SMILESOCC1OC(OCC2OC(OCC=Cc3ccccc3)C(O)C(O)C2O)C(O)C1O
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
InChIKeyIEBFEMIXXHIISM-UHFFFAOYSA-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

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Related Compounds

Icariside F2
CID 14079045
Tribenoside
CID 196122
Phenylethyl beta-D-glucopyranoside
CID 11289099
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 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol?
The IUPAC name of 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol (CID 75130937) is 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol?
The canonical SMILES for 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol is OCC1OC(OCC2OC(OCC=Cc3ccccc3)C(O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol?
The InChIKey is IEBFEMIXXHIISM-UHFFFAOYSA-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.
What are the key properties of 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol?
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(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 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-phenylprop-2-enoxy)oxane-3,4,5-triol is sourced from PubChem (CID 75130937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).