(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol

C11H15BrO3 — CID 101113557

IUPAC(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol
SMILESOC[C@H](O)[C@H](Br)COCc1ccccc1
InChIInChI=1S/C11H15BrO3/c12-10(11(14)6-13)8-15-7-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11+/m1/s1
InChIKeyRGYDEEPXYJTXSU-MNOVXSKESA-N
MW275.14 g/mol
LogP1.32
Rot. Bonds6

About (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol

(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol (PubChem CID 101113557) has the molecular formula C11H15BrO3 and a molecular weight of 275.14 g/mol. Its IUPAC name is (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol
PubChem CID101113557
Molecular FormulaC11H15BrO3
Molecular Weight275.14 g/mol
Exact Mass274.02
IUPAC Name(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol
SMILESOC[C@H](O)[C@H](Br)COCc1ccccc1
InChIInChI=1S/C11H15BrO3/c12-10(11(14)6-13)8-15-7-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11+/m1/s1
InChIKeyRGYDEEPXYJTXSU-MNOVXSKESA-N
XLogP1.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
CID 172760983
CID 172760983
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
2-phenylmethoxyethane-1,1-diol
CID 59866645
2,2-dibromoethoxymethylbenzene
CID 14668834
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
(2R,3S,4R)-5-phenylmethoxy-2-selanylpentane-1,3,4-triol
CID 154270817
CID 174569187
CID 174569187
(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
CID 13112316

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol?
The IUPAC name of (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol (CID 101113557) is (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol?
The canonical SMILES for (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol is OC[C@H](O)[C@H](Br)COCc1ccccc1.
What is the InChIKey of (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol?
The InChIKey is RGYDEEPXYJTXSU-MNOVXSKESA-N. The full InChI is InChI=1S/C11H15BrO3/c12-10(11(14)6-13)8-15-7-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol?
(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol has a molecular weight of 275.14 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol is sourced from PubChem (CID 101113557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).