[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol

C13H15BrO4 — CID 79364602

IUPAC[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol
SMILESOCC1CCOC1c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H15BrO4/c14-10-5-9(12-8(7-15)1-2-17-12)6-11-13(10)18-4-3-16-11/h5-6,8,12,15H,1-4,7H2
InChIKeyCRIRYZAOMPGSPV-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.29
Rot. Bonds2

About [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol

[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol (PubChem CID 79364602) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol.

Molecular Properties

Compound Name[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol
PubChem CID79364602
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol
SMILESOCC1CCOC1c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H15BrO4/c14-10-5-9(12-8(7-15)1-2-17-12)6-11-13(10)18-4-3-16-11/h5-6,8,12,15H,1-4,7H2
InChIKeyCRIRYZAOMPGSPV-UHFFFAOYSA-N
XLogP2.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol?
The IUPAC name of [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol (CID 79364602) is [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol.
What is the SMILES notation for [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol?
The canonical SMILES for [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol is OCC1CCOC1c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol?
The InChIKey is CRIRYZAOMPGSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c14-10-5-9(12-8(7-15)1-2-17-12)6-11-13(10)18-4-3-16-11/h5-6,8,12,15H,1-4,7H2.
What are the key properties of [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol?
[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol has a molecular weight of 315.16 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxolan-3-yl]methanol is sourced from PubChem (CID 79364602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).