2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H17BrO6 — CID 78161852

IUPAC2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C2OC(CO)C(O)C(O)C2O)ccc1Br
InChIInChI=1S/C13H17BrO6/c1-19-8-4-6(2-3-7(8)14)13-12(18)11(17)10(16)9(5-15)20-13/h2-4,9-13,15-18H,5H2,1H3
InChIKeyMDCLLPSANBYCPY-UHFFFAOYSA-N
MW349.18 g/mol
LogP-0.03
Rot. Bonds3

About 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78161852) has the molecular formula C13H17BrO6 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78161852
Molecular FormulaC13H17BrO6
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Name2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(C2OC(CO)C(O)C(O)C2O)ccc1Br
InChIInChI=1S/C13H17BrO6/c1-19-8-4-6(2-3-7(8)14)13-12(18)11(17)10(16)9(5-15)20-13/h2-4,9-13,15-18H,5H2,1H3
InChIKeyMDCLLPSANBYCPY-UHFFFAOYSA-N
XLogP-0.03
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
(2R,3R,4R,5S,6S)-2-(4-bromophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125425129
methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
CID 123509847
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-methoxy-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]oxane-3,4,5-triol
CID 71730796
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89260911
(2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45482330
2-[[2-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
CID 58786224
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596990

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78161852) is 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(C2OC(CO)C(O)C(O)C2O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MDCLLPSANBYCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO6/c1-19-8-4-6(2-3-7(8)14)13-12(18)11(17)10(16)9(5-15)20-13/h2-4,9-13,15-18H,5H2,1H3.
What are the key properties of 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 349.18 g/mol, XLogP of -0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78161852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).