(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol

C22H28O7 — CID 174389908

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol
SMILESOCCCc1ccc(CO[C@@H]2[C@@H](O)[C@H](Oc3ccccc3)O[C@H](CO)[C@H]2O)cc1
InChIInChI=1S/C22H28O7/c23-12-4-5-15-8-10-16(11-9-15)14-27-21-19(25)18(13-24)29-22(20(21)26)28-17-6-2-1-3-7-17/h1-3,6-11,18-26H,4-5,12-14H2/t18-,19-,20-,21+,22-/m1/s1
InChIKeyAWIYOABKHRGUOA-CSEOROSGSA-N
MW404.46 g/mol
LogP1.01
Rot. Bonds9

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol (PubChem CID 174389908) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol
PubChem CID174389908
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol
SMILESOCCCc1ccc(CO[C@@H]2[C@@H](O)[C@H](Oc3ccccc3)O[C@H](CO)[C@H]2O)cc1
InChIInChI=1S/C22H28O7/c23-12-4-5-15-8-10-16(11-9-15)14-27-21-19(25)18(13-24)29-22(20(21)26)28-17-6-2-1-3-7-17/h1-3,6-11,18-26H,4-5,12-14H2/t18-,19-,20-,21+,22-/m1/s1
InChIKeyAWIYOABKHRGUOA-CSEOROSGSA-N
XLogP1.01
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenoxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101471944
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
[(2R,3R,4S,5R,6S)-6-phenoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101199897
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol
CID 135035163
(3R,4R,6R)-4-fluoro-2-(hydroxymethyl)-6-phenoxyoxane-3,5-diol
CID 172642132
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxy-4-prop-2-enoxyoxane-3,5-diol
CID 11449737

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol (CID 174389908) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol is OCCCc1ccc(CO[C@@H]2[C@@H](O)[C@H](Oc3ccccc3)O[C@H](CO)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol?
The InChIKey is AWIYOABKHRGUOA-CSEOROSGSA-N. The full InChI is InChI=1S/C22H28O7/c23-12-4-5-15-8-10-16(11-9-15)14-27-21-19(25)18(13-24)29-22(20(21)26)28-17-6-2-1-3-7-17/h1-3,6-11,18-26H,4-5,12-14H2/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol has a molecular weight of 404.46 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-[[4-(3-hydroxypropyl)phenyl]methoxy]-6-phenoxyoxane-3,5-diol is sourced from PubChem (CID 174389908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).