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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Related Compounds

2-[5-(1-benzothiophen-2-ylmethyl)-2-bromo-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123954424
2-(3-fluorophenyl)-6-(hydroxymethyl)oxane-3,4-diol
CID 123741782
2-[2-ethyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123650435
2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one
CID 162904931
2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxy-3,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123535377
ethane;6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 143276488
5-[(2S,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 175677425
2-[4-[4-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123511066
2-(3-bromo-2-methylphenyl)-1,3-dioxole
CID 21298610
(2R,3S,4R,5S,6R)-2-[3-[4-[3-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90251075
2-[3-[2-(3,5-dichlorophenyl)ethynyl]phenyl]-6-(hydroxymethyl)oxane-3,4-diol
CID 123721732
(3S,4S,6S)-2-amino-6-(hydroxymethyl)oxane-3,4-diol
CID 89318035

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).