4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

C16H15BrO4 — CID 162673565

IUPAC4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C16H15BrO4/c1-20-15-6-9(2-4-13(15)19)16-12(8-18)11-7-10(17)3-5-14(11)21-16/h2-7,12,16,18-19H,8H2,1H3/t12-,16+/m0/s1
InChIKeyRBNCYTFMJWYYGT-BLLLJJGKSA-N
MW351.20 g/mol
LogP3.37
Rot. Bonds3

About 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (PubChem CID 162673565) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
PubChem CID162673565
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C16H15BrO4/c1-20-15-6-9(2-4-13(15)19)16-12(8-18)11-7-10(17)3-5-14(11)21-16/h2-7,12,16,18-19H,8H2,1H3/t12-,16+/m0/s1
InChIKeyRBNCYTFMJWYYGT-BLLLJJGKSA-N
XLogP3.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol (CID 162673565) is 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is COc1cc([C@H]2Oc3ccc(Br)cc3[C@@H]2CO)ccc1O.
What is the InChIKey of 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
The InChIKey is RBNCYTFMJWYYGT-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-20-15-6-9(2-4-13(15)19)16-12(8-18)11-7-10(17)3-5-14(11)21-16/h2-7,12,16,18-19H,8H2,1H3/t12-,16+/m0/s1.
What are the key properties of 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol?
4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol has a molecular weight of 351.20 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-5-bromo-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol is sourced from PubChem (CID 162673565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).