2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol

C20H23BrO5 — CID 135244751

IUPAC2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
SMILESCOC1(c2ccc(Br)c(COc3ccccc3)c2)CC(O)CC(CO)O1
InChIInChI=1S/C20H23BrO5/c1-24-20(11-16(23)10-18(12-22)26-20)15-7-8-19(21)14(9-15)13-25-17-5-3-2-4-6-17/h2-9,16,18,22-23H,10-13H2,1H3
InChIKeyZXCGTXQIWYLFGD-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.36
Rot. Bonds6

About 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol

2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol (PubChem CID 135244751) has the molecular formula C20H23BrO5 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol.

Molecular Properties

Compound Name2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
PubChem CID135244751
Molecular FormulaC20H23BrO5
Molecular Weight423.30 g/mol
Exact Mass422.07
IUPAC Name2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
SMILESCOC1(c2ccc(Br)c(COc3ccccc3)c2)CC(O)CC(CO)O1
InChIInChI=1S/C20H23BrO5/c1-24-20(11-16(23)10-18(12-22)26-20)15-7-8-19(21)14(9-15)13-25-17-5-3-2-4-6-17/h2-9,16,18,22-23H,10-13H2,1H3
InChIKeyZXCGTXQIWYLFGD-UHFFFAOYSA-N
XLogP3.36
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The IUPAC name of 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol (CID 135244751) is 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol.
What is the SMILES notation for 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The canonical SMILES for 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol is COC1(c2ccc(Br)c(COc3ccccc3)c2)CC(O)CC(CO)O1.
What is the InChIKey of 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The InChIKey is ZXCGTXQIWYLFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrO5/c1-24-20(11-16(23)10-18(12-22)26-20)15-7-8-19(21)14(9-15)13-25-17-5-3-2-4-6-17/h2-9,16,18,22-23H,10-13H2,1H3.
What are the key properties of 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol has a molecular weight of 423.30 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol is sourced from PubChem (CID 135244751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).