magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide

C14H23BrMgO4 — CID 162022955

IUPACmagnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide
SMILESC1OCC2OC12.C=CC[C@@H]1COC[C@H]1O.C=C[CH2-].[Br-].[Mg+2]
InChIInChI=1S/C7H12O2.C4H6O2.C3H5.BrH.Mg/c1-2-3-6-4-9-5-7(6)8;1-3-4(6-3)2-5-1;1-3-2;;/h2,6-8H,1,3-5H2;3-4H,1-2H2;3H,1-2H2;1H;/q;;-1;;+2/p-1/t6-,7-;;;;/m1..../s1
InChIKeyUSRQZGAMPWHVRI-GPNPRUALSA-M
MW359.54 g/mol
LogP-2.02
Rot. Bonds2

About magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide

magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide (PubChem CID 162022955) has the molecular formula C14H23BrMgO4 and a molecular weight of 359.54 g/mol. Its IUPAC name is magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide.

Molecular Properties

Compound Namemagnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide
PubChem CID162022955
Molecular FormulaC14H23BrMgO4
Molecular Weight359.54 g/mol
Exact Mass358.06
IUPAC Namemagnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide
SMILESC1OCC2OC12.C=CC[C@@H]1COC[C@H]1O.C=C[CH2-].[Br-].[Mg+2]
InChIInChI=1S/C7H12O2.C4H6O2.C3H5.BrH.Mg/c1-2-3-6-4-9-5-7(6)8;1-3-4(6-3)2-5-1;1-3-2;;/h2,6-8H,1,3-5H2;3-4H,1-2H2;3H,1-2H2;1H;/q;;-1;;+2/p-1/t6-,7-;;;;/m1..../s1
InChIKeyUSRQZGAMPWHVRI-GPNPRUALSA-M
XLogP-2.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide?
The IUPAC name of magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide (CID 162022955) is magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide.
What is the SMILES notation for magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide?
The canonical SMILES for magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide is C1OCC2OC12.C=CC[C@@H]1COC[C@H]1O.C=C[CH2-].[Br-].[Mg+2].
What is the InChIKey of magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide?
The InChIKey is USRQZGAMPWHVRI-GPNPRUALSA-M. The full InChI is InChI=1S/C7H12O2.C4H6O2.C3H5.BrH.Mg/c1-2-3-6-4-9-5-7(6)8;1-3-4(6-3)2-5-1;1-3-2;;/h2,6-8H,1,3-5H2;3-4H,1-2H2;3H,1-2H2;1H;/q;;-1;;+2/p-1/t6-,7-;;;;/m1..../s1.
What are the key properties of magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide?
magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide has a molecular weight of 359.54 g/mol, XLogP of -2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3,6-dioxabicyclo[3.1.0]hexane;prop-1-ene;(3S,4R)-4-prop-2-enyloxolan-3-ol;bromide is sourced from PubChem (CID 162022955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).