2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol

C15H13BrO3 — CID 162668717

IUPAC2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESOC[C@H]1c2ccccc2O[C@@H]1c1ccc(O)c(Br)c1
InChIInChI=1S/C15H13BrO3/c16-12-7-9(5-6-13(12)18)15-11(8-17)10-3-1-2-4-14(10)19-15/h1-7,11,15,17-18H,8H2/t11-,15+/m0/s1
InChIKeyYEWOPSJIGIYQCG-XHDPSFHLSA-N
MW321.17 g/mol
LogP3.36
Rot. Bonds2

About 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol

2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol (PubChem CID 162668717) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol
PubChem CID162668717
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Name2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESOC[C@H]1c2ccccc2O[C@@H]1c1ccc(O)c(Br)c1
InChIInChI=1S/C15H13BrO3/c16-12-7-9(5-6-13(12)18)15-11(8-17)10-3-1-2-4-14(10)19-15/h1-7,11,15,17-18H,8H2/t11-,15+/m0/s1
InChIKeyYEWOPSJIGIYQCG-XHDPSFHLSA-N
XLogP3.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol?
The IUPAC name of 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol (CID 162668717) is 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol.
What is the SMILES notation for 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol?
The canonical SMILES for 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol is OC[C@H]1c2ccccc2O[C@@H]1c1ccc(O)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol?
The InChIKey is YEWOPSJIGIYQCG-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H13BrO3/c16-12-7-9(5-6-13(12)18)15-11(8-17)10-3-1-2-4-14(10)19-15/h1-7,11,15,17-18H,8H2/t11-,15+/m0/s1.
What are the key properties of 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol?
2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol has a molecular weight of 321.17 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2S,3R)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]phenol is sourced from PubChem (CID 162668717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).