(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

C20H28O11 — CID 163029281

IUPAC(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
SMILESOc1ccc(/C=C/CO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H28O11/c21-11-5-3-10(4-6-11)2-1-7-28-20-18(27)16(25)15(24)13(31-20)9-30-19-17(26)14(23)12(22)8-29-19/h1-6,12-27H,7-9H2/b2-1+/t12-,13+,14-,15-,16-,17-,18+,19-,20+/m0/s1
InChIKeyYCTDNVHNLSTJIK-XQKFJBQMSA-N
MW444.43 g/mol
LogP-2.31
Rot. Bonds7

About (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

(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 (PubChem CID 163029281) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163029281
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Name(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
SMILESOc1ccc(/C=C/CO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H28O11/c21-11-5-3-10(4-6-11)2-1-7-28-20-18(27)16(25)15(24)13(31-20)9-30-19-17(26)14(23)12(22)8-29-19/h1-6,12-27H,7-9H2/b2-1+/t12-,13+,14-,15-,16-,17-,18+,19-,20+/m0/s1
InChIKeyYCTDNVHNLSTJIK-XQKFJBQMSA-N
XLogP-2.31
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500444.43
LogP ≤ 5-2.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
(2R,3R,4S,5S,6R)-2-[2-(4-hydroxyphenyl)ethoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 11972324
(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,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
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol;phenol
CID 131712515
(3R,4S,5S,6R)-2-phenylmethoxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163193773
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 16681715
(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
(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-ethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90479210
[(2S,3R,4S,5S,6S)-5-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162939173
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
CID 101353499

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1ccc(/C=C/CO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (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?
The InChIKey is YCTDNVHNLSTJIK-XQKFJBQMSA-N. The full InChI is InChI=1S/C20H28O11/c21-11-5-3-10(4-6-11)2-1-7-28-20-18(27)16(25)15(24)13(31-20)9-30-19-17(26)14(23)12(22)8-29-19/h1-6,12-27H,7-9H2/b2-1+/t12-,13+,14-,15-,16-,17-,18+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.43 g/mol, XLogP of -2.31, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163029281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).