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

C12H15BrO5 — CID 125425129

IUPAC(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15BrO5/c13-7-3-1-6(2-4-7)12-11(17)10(16)9(15)8(5-14)18-12/h1-4,8-12,14-17H,5H2/t8-,9+,10-,11+,12+/m0/s1
InChIKeyAVRZQJFQFLQQAY-RNWYCLNJSA-N
MW319.15 g/mol
LogP-0.04
Rot. Bonds2

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

(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 125425129) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID125425129
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@H](c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15BrO5/c13-7-3-1-6(2-4-7)12-11(17)10(16)9(15)8(5-14)18-12/h1-4,8-12,14-17H,5H2/t8-,9+,10-,11+,12+/m0/s1
InChIKeyAVRZQJFQFLQQAY-RNWYCLNJSA-N
XLogP-0.04
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(3S,6S)-2-(hydroxymethyl)-6-phenyloxane-3,4,5-triol
CID 134968723
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923
(2S,3R,4R,5S,6R)-2-[3-[(4-bromophenyl)methyl]-4-cyclopropylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267200
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
(2S,3S,4R,5R)-2-(5-bromo-3-pyridinyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 5274359
2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123511066
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
CID 86731941
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 125425129) is (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@H](c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AVRZQJFQFLQQAY-RNWYCLNJSA-N. The full InChI is InChI=1S/C12H15BrO5/c13-7-3-1-6(2-4-7)12-11(17)10(16)9(15)8(5-14)18-12/h1-4,8-12,14-17H,5H2/t8-,9+,10-,11+,12+/m0/s1.
What are the key properties of (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 319.15 g/mol, XLogP of -0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 125425129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).