magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide

C13H23BrMgO2 — CID 134860031

IUPACmagnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide
SMILES[Br-].[CH2-][C@@H]1C2CCCOC2O[C@H]1CCCCC.[Mg+2]
InChIInChI=1S/C13H23O2.BrH.Mg/c1-3-4-5-8-12-10(2)11-7-6-9-14-13(11)15-12;;/h10-13H,2-9H2,1H3;1H;/q-1;;+2/p-1/t10-,11?,12+,13?;;/m1../s1
InChIKeyVUEMJNFKCMILQQ-DJYOKXKMSA-M
MW315.53 g/mol
LogP-0.21
Rot. Bonds4

About magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide

magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide (PubChem CID 134860031) has the molecular formula C13H23BrMgO2 and a molecular weight of 315.53 g/mol. Its IUPAC name is magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide.

Molecular Properties

Compound Namemagnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide
PubChem CID134860031
Molecular FormulaC13H23BrMgO2
Molecular Weight315.53 g/mol
Exact Mass314.07
IUPAC Namemagnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide
SMILES[Br-].[CH2-][C@@H]1C2CCCOC2O[C@H]1CCCCC.[Mg+2]
InChIInChI=1S/C13H23O2.BrH.Mg/c1-3-4-5-8-12-10(2)11-7-6-9-14-13(11)15-12;;/h10-13H,2-9H2,1H3;1H;/q-1;;+2/p-1/t10-,11?,12+,13?;;/m1../s1
InChIKeyVUEMJNFKCMILQQ-DJYOKXKMSA-M
XLogP-0.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide?
The IUPAC name of magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide (CID 134860031) is magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide.
What is the SMILES notation for magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide?
The canonical SMILES for magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide is [Br-].[CH2-][C@@H]1C2CCCOC2O[C@H]1CCCCC.[Mg+2].
What is the InChIKey of magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide?
The InChIKey is VUEMJNFKCMILQQ-DJYOKXKMSA-M. The full InChI is InChI=1S/C13H23O2.BrH.Mg/c1-3-4-5-8-12-10(2)11-7-6-9-14-13(11)15-12;;/h10-13H,2-9H2,1H3;1H;/q-1;;+2/p-1/t10-,11?,12+,13?;;/m1../s1.
What are the key properties of magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide?
magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide has a molecular weight of 315.53 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(2S,3R)-3-methanidyl-2-pentyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran;bromide is sourced from PubChem (CID 134860031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).