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

C12H15BrO5 — CID 58786146

IUPAC(2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15BrO5/c13-7-3-1-2-6(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+/m1/s1
InChIKeyZDXIADNHCPCQET-ZIQFBCGOSA-N
MW319.15 g/mol
LogP-0.04
Rot. Bonds2

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

(2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58786146) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58786146
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name(2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15BrO5/c13-7-3-1-2-6(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+/m1/s1
InChIKeyZDXIADNHCPCQET-ZIQFBCGOSA-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

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Related Compounds

D-Ribitol, 1,4-anhydro-1-C-phenyl-, (1S)-
CID 5271317
(2R,3S,5R)-5-(5-bromo-2,4-difluoro-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502238
(2R,3S,5S)-5-(5-bromo-2,4-difluoro-phenyl)-2-(hydroxymethyl)tetrahydrofuran-3-ol
CID 502251
(2S,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44414402
(2S,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)-5-phenylmethoxyoxane-3,4-diol
CID 44414403
Oxiranemethanol, 3-(4-bromophenyl)-, (2S-trans)-
CID 135681
3-[(3-Bromophenyl)methoxy]-5-cyclohexyl-5-methoxy-2,4-dimethylpentan-1-ol
CID 16758918
(2R,3R)-(+)-2,3-Epoxy-3-(4-bromophenyl)-1-propanol
CID 146550
3-(4-bromophenyl)tetrahydro-2H-pyran-3-ol
CID 105512020
3-(3-Bromophenyl)oxan-3-ol
CID 105512021
(R)-[(2R,3R)-3-(5-bromo-2-fluorophenyl)oxiran-2-yl]-(4-methylphenyl)methanol
CID 138977712
(3S,6R)-6-(2-bromophenyl)-4-propan-2-ylideneoxan-3-ol
CID 135075788

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58786146) is (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Br)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZDXIADNHCPCQET-ZIQFBCGOSA-N. The full InChI is InChI=1S/C12H15BrO5/c13-7-3-1-2-6(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+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(3-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 (2S,3R,4R,5S,6R)-2-(3-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58786146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).