[2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol

C13H17BrO4 — CID 79372971

IUPAC[2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol
SMILESCOc1cc(Br)c(C2OCCC2CO)cc1OC
InChIInChI=1S/C13H17BrO4/c1-16-11-5-9(10(14)6-12(11)17-2)13-8(7-15)3-4-18-13/h5-6,8,13,15H,3-4,7H2,1-2H3
InChIKeySBRWIBCYYDYNBR-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.54
Rot. Bonds4

About [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol

[2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol (PubChem CID 79372971) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name[2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol
PubChem CID79372971
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name[2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol
SMILESCOc1cc(Br)c(C2OCCC2CO)cc1OC
InChIInChI=1S/C13H17BrO4/c1-16-11-5-9(10(14)6-12(11)17-2)13-8(7-15)3-4-18-13/h5-6,8,13,15H,3-4,7H2,1-2H3
InChIKeySBRWIBCYYDYNBR-UHFFFAOYSA-N
XLogP2.54
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol?
The IUPAC name of [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol (CID 79372971) is [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol.
What is the SMILES notation for [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol?
The canonical SMILES for [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol is COc1cc(Br)c(C2OCCC2CO)cc1OC.
What is the InChIKey of [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol?
The InChIKey is SBRWIBCYYDYNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-16-11-5-9(10(14)6-12(11)17-2)13-8(7-15)3-4-18-13/h5-6,8,13,15H,3-4,7H2,1-2H3.
What are the key properties of [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol?
[2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol has a molecular weight of 317.18 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4,5-dimethoxyphenyl)oxolan-3-yl]methanol is sourced from PubChem (CID 79372971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).