(2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol

C12H14BrIO5 — CID 51443454

IUPAC(2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol
SMILESO[C@H]1[C@@H](O)[C@@H](Oc2ccc(Br)cc2)O[C@@H](CI)[C@H]1O
InChIInChI=1S/C12H14BrIO5/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,15-17H,5H2/t8-,9+,10+,11+,12-/m0/s1
InChIKeyKMKUGSBGWATLAO-KQSJRHEJSA-N
MW445.05 g/mol
LogP1.07
Rot. Bonds3

About (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol

(2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol (PubChem CID 51443454) has the molecular formula C12H14BrIO5 and a molecular weight of 445.05 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol
PubChem CID51443454
Molecular FormulaC12H14BrIO5
Molecular Weight445.05 g/mol
Exact Mass443.91
IUPAC Name(2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol
SMILESO[C@H]1[C@@H](O)[C@@H](Oc2ccc(Br)cc2)O[C@@H](CI)[C@H]1O
InChIInChI=1S/C12H14BrIO5/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,15-17H,5H2/t8-,9+,10+,11+,12-/m0/s1
InChIKeyKMKUGSBGWATLAO-KQSJRHEJSA-N
XLogP1.07
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylphenoxy)-6-(iodomethyl)oxane-3,4,5-triol
CID 3336704
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2R,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078524
(2S,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6572881
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol (CID 51443454) is (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol is O[C@H]1[C@@H](O)[C@@H](Oc2ccc(Br)cc2)O[C@@H](CI)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol?
The InChIKey is KMKUGSBGWATLAO-KQSJRHEJSA-N. The full InChI is InChI=1S/C12H14BrIO5/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,15-17H,5H2/t8-,9+,10+,11+,12-/m0/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol?
(2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol has a molecular weight of 445.05 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol is sourced from PubChem (CID 51443454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).