(2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C20H28O10 — CID 162997267

IUPAC(2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](OCC=Cc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/t12-,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1
InChIKeyRINHYCZCUGCZAJ-XPAZYISQSA-N
MW428.43 g/mol
LogP-2.02
Rot. Bonds7

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

(2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 162997267) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID162997267
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Name(2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](OCC=Cc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/t12-,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1
InChIKeyRINHYCZCUGCZAJ-XPAZYISQSA-N
XLogP-2.02
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
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 (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163029281
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
CID 154497375
(3R,4S,5S,6R)-2-phenylmethoxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163193773
(2R,3R,4S,5S,6R)-2-pent-2-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162859117
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol;phenol
CID 131712515
(2R,3R,4R,5S,6S)-2-(2-phenylethoxy)-6-[[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162882757
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91847673
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] benzoate
CID 102478995
(2R,3R,4S,5S,6R)-6-[[(4S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 52940241
(2R,3R,4S,5S,6R)-2-hex-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162886241
(2R,3R,4S,5S,6R)-2-ethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90479210
(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-6-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162960656

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 162997267) is (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](OCC=Cc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is RINHYCZCUGCZAJ-XPAZYISQSA-N. The full InChI is InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/t12-,13-,14+,15-,16+,17-,18-,19+,20+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 428.43 g/mol, XLogP of -2.02, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(3-phenylprop-2-enoxy)-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 162997267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).