(2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol

C11H13BrO3 — CID 134958639

IUPAC(2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol
SMILESCC(C)(O)[C@H]1Oc2ccc(Br)cc2[C@H]1O
InChIInChI=1S/C11H13BrO3/c1-11(2,14)10-9(13)7-5-6(12)3-4-8(7)15-10/h3-5,9-10,13-14H,1-2H3/t9-,10+/m1/s1
InChIKeyWYMXMRACAPVFMD-ZJUUUORDSA-N
MW273.13 g/mol
LogP2.01
Rot. Bonds1

About (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol

(2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol (PubChem CID 134958639) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol.

Molecular Properties

Compound Name(2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol
PubChem CID134958639
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name(2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol
SMILESCC(C)(O)[C@H]1Oc2ccc(Br)cc2[C@H]1O
InChIInChI=1S/C11H13BrO3/c1-11(2,14)10-9(13)7-5-6(12)3-4-8(7)15-10/h3-5,9-10,13-14H,1-2H3/t9-,10+/m1/s1
InChIKeyWYMXMRACAPVFMD-ZJUUUORDSA-N
XLogP2.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol?
The IUPAC name of (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol (CID 134958639) is (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol.
What is the SMILES notation for (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol?
The canonical SMILES for (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol is CC(C)(O)[C@H]1Oc2ccc(Br)cc2[C@H]1O.
What is the InChIKey of (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol?
The InChIKey is WYMXMRACAPVFMD-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-11(2,14)10-9(13)7-5-6(12)3-4-8(7)15-10/h3-5,9-10,13-14H,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol?
(2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol has a molecular weight of 273.13 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-bromo-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol is sourced from PubChem (CID 134958639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).