(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol

C18H21BrO3 — CID 101083353

IUPAC(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
SMILESO[C@@H](COCc1ccccc1)[C@@H](Br)COCc1ccccc1
InChIInChI=1S/C18H21BrO3/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t17-,18-/m0/s1
InChIKeyVLVDANVVZCYVCU-ROUUACIJSA-N
MW365.27 g/mol
LogP3.54
Rot. Bonds9

About (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol

(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol (PubChem CID 101083353) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
PubChem CID101083353
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
SMILESO[C@@H](COCc1ccccc1)[C@@H](Br)COCc1ccccc1
InChIInChI=1S/C18H21BrO3/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t17-,18-/m0/s1
InChIKeyVLVDANVVZCYVCU-ROUUACIJSA-N
XLogP3.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-bromo-4-phenylmethoxybutane-1,2-diol
CID 101113557
(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
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol?
The IUPAC name of (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol (CID 101083353) is (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol.
What is the SMILES notation for (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol?
The canonical SMILES for (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol is O[C@@H](COCc1ccccc1)[C@@H](Br)COCc1ccccc1.
What is the InChIKey of (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol?
The InChIKey is VLVDANVVZCYVCU-ROUUACIJSA-N. The full InChI is InChI=1S/C18H21BrO3/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-18,20H,11-14H2/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol?
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol has a molecular weight of 365.27 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol is sourced from PubChem (CID 101083353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).