2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol

C13H17BrO4 — CID 123185594

IUPAC2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1c(Br)cccc1C1OC(CO)CC(O)C1O
InChIInChI=1S/C13H17BrO4/c1-7-9(3-2-4-10(7)14)13-12(17)11(16)5-8(6-15)18-13/h2-4,8,11-13,15-17H,5-6H2,1H3
InChIKeyHHTVYRGBBCOQGB-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.30
Rot. Bonds2

About 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol

2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123185594) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol
PubChem CID123185594
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol
SMILESCc1c(Br)cccc1C1OC(CO)CC(O)C1O
InChIInChI=1S/C13H17BrO4/c1-7-9(3-2-4-10(7)14)13-12(17)11(16)5-8(6-15)18-13/h2-4,8,11-13,15-17H,5-6H2,1H3
InChIKeyHHTVYRGBBCOQGB-UHFFFAOYSA-N
XLogP1.30
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol (CID 123185594) is 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol is Cc1c(Br)cccc1C1OC(CO)CC(O)C1O.
What is the InChIKey of 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is HHTVYRGBBCOQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-7-9(3-2-4-10(7)14)13-12(17)11(16)5-8(6-15)18-13/h2-4,8,11-13,15-17H,5-6H2,1H3.
What are the key properties of 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol?
2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 317.18 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123185594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).