(1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol

C11H14Br2O4 — CID 23892316

IUPAC(1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol
SMILESCO[C@@H](CCO)[C@@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H14Br2O4/c1-17-9(2-3-14)11(16)7-4-6(12)5-8(13)10(7)15/h4-5,9,11,14-16H,2-3H2,1H3/t9-,11-/m0/s1
InChIKeyORPDVKZYCKGREU-ONGXEEELSA-N
MW370.04 g/mol
LogP2.35
Rot. Bonds5

About (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol

(1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol (PubChem CID 23892316) has the molecular formula C11H14Br2O4 and a molecular weight of 370.04 g/mol. Its IUPAC name is (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol.

Molecular Properties

Compound Name(1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol
PubChem CID23892316
Molecular FormulaC11H14Br2O4
Molecular Weight370.04 g/mol
Exact Mass367.93
IUPAC Name(1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol
SMILESCO[C@@H](CCO)[C@@H](O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H14Br2O4/c1-17-9(2-3-14)11(16)7-4-6(12)5-8(13)10(7)15/h4-5,9,11,14-16H,2-3H2,1H3/t9-,11-/m0/s1
InChIKeyORPDVKZYCKGREU-ONGXEEELSA-N
XLogP2.35
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dibromo-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859166
2-[(1R)-1-amino-4-hydroxybutyl]-4,6-dibromophenol;hydrochloride
CID 171197693
[(1R,2R)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-4-hydroxybutyl] N-(4-bromophenyl)carbamate
CID 23892480
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-dibromophenol
CID 130990105
2-[(1R)-1-aminopentyl]-4,6-dibromophenol;hydrochloride
CID 171197666
2-amino-1-(5-bromo-2-methoxyphenyl)butane-1,4-diol
CID 83933754
2-[(1S)-1-amino-3-methylbutyl]-4,6-dibromophenol
CID 131473324
(1S,2S)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxybutane-1,4-diol
CID 23892783
2-[(1R)-1-amino-4-hydroxybutyl]-4-bromo-6-methoxyphenol
CID 171212914
2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol
CID 104581528
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859243

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol?
The IUPAC name of (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol (CID 23892316) is (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol.
What is the SMILES notation for (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol?
The canonical SMILES for (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol is CO[C@@H](CCO)[C@@H](O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol?
The InChIKey is ORPDVKZYCKGREU-ONGXEEELSA-N. The full InChI is InChI=1S/C11H14Br2O4/c1-17-9(2-3-14)11(16)7-4-6(12)5-8(13)10(7)15/h4-5,9,11,14-16H,2-3H2,1H3/t9-,11-/m0/s1.
What are the key properties of (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol?
(1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol has a molecular weight of 370.04 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methoxybutane-1,4-diol is sourced from PubChem (CID 23892316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).