(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C14H19BrO6 — CID 169106470

IUPAC(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19BrO6/c15-9-3-1-8(2-4-9)5-6-20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-14,16-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
InChIKeyAQNWNVVVUXTIFO-RKQHYHRCSA-N
MW363.20 g/mol
LogP-0.19
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 169106470) has the molecular formula C14H19BrO6 and a molecular weight of 363.20 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID169106470
Molecular FormulaC14H19BrO6
Molecular Weight363.20 g/mol
Exact Mass362.04
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](OCCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19BrO6/c15-9-3-1-8(2-4-9)5-6-20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-14,16-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1
InChIKeyAQNWNVVVUXTIFO-RKQHYHRCSA-N
XLogP-0.19
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166634079
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416
(2S,3S,4S,5R,6R)-6-[2-(4-bromophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170073095
[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] prop-2-enoate
CID 162661013
2-[4-(4-fluorophenyl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 148709502
2-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72825138
[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] 4-ethylbenzoate
CID 162661618
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(5-phenylpentoxy)oxane-3,4,5-triol
CID 102065433
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(2,4,6-trihydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 156548372
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 169106470) is (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](OCCc2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AQNWNVVVUXTIFO-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H19BrO6/c15-9-3-1-8(2-4-9)5-6-20-14-13(19)12(18)11(17)10(7-16)21-14/h1-4,10-14,16-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 363.20 g/mol, XLogP of -0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 169106470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).