magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide

C20H35BrMgO8 — CID 162208591

IUPACmagnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide
SMILESCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1=O.CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(C)O.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C10H18O4.C9H14O4.CH3.BrH.Mg/c1-5-6-10(4,11)7-8(12-6)14-9(2,3)13-7;1-4-5-6(10)7-8(11-5)13-9(2,3)12-7;;;/h6-8,11H,5H2,1-4H3;5,7-8H,4H2,1-3H3;1H3;1H;/q;;-1;;+2/p-1/t6-,7+,8-,10-;5-,7-,8-;;;/m11.../s1
InChIKeyAEAHTMKQWJUUDL-SIVXTUTBSA-M
MW507.70 g/mol
LogP-1.06
Rot. Bonds2

About magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide

magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide (PubChem CID 162208591) has the molecular formula C20H35BrMgO8 and a molecular weight of 507.70 g/mol. Its IUPAC name is magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide.

Molecular Properties

Compound Namemagnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide
PubChem CID162208591
Molecular FormulaC20H35BrMgO8
Molecular Weight507.70 g/mol
Exact Mass506.14
IUPAC Namemagnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide
SMILESCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1=O.CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(C)O.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C10H18O4.C9H14O4.CH3.BrH.Mg/c1-5-6-10(4,11)7-8(12-6)14-9(2,3)13-7;1-4-5-6(10)7-8(11-5)13-9(2,3)12-7;;;/h6-8,11H,5H2,1-4H3;5,7-8H,4H2,1-3H3;1H3;1H;/q;;-1;;+2/p-1/t6-,7+,8-,10-;5-,7-,8-;;;/m11.../s1
InChIKeyAEAHTMKQWJUUDL-SIVXTUTBSA-M
XLogP-1.06
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide with MolForge

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Related Compounds

magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol;carbanide;oxolane;bromide
CID 165105361
(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(2S,3R,4S,5R)-5-ethyl-4-methyloxolane-2,3,4-triol
CID 161098410
(3aR,5S,6aS)-2,2-dimethyl-5-(phosphorosomethyl)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 153301021
(2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl)methyl acetate
CID 75148574
(3aR,5S,6aS)-2,2,5-trimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 70005143
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 85273901
(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 160577301
(3aS,5R,6aS)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 70151983
(3aR,5R,6R)-6-(benzylamino)-5-ethyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 174151379
[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate
CID 10961317
(1S)-1-[(3aR,5R,6R,6aR)-6-hydroxy-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 156705341
(3aR,5R,6S,6aR)-5,6-bis(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 58503396

Frequently Asked Questions

What is the IUPAC name of magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide?
The IUPAC name of magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide (CID 162208591) is magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide.
What is the SMILES notation for magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide?
The canonical SMILES for magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide is CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2C1=O.CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(C)O.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide?
The InChIKey is AEAHTMKQWJUUDL-SIVXTUTBSA-M. The full InChI is InChI=1S/C10H18O4.C9H14O4.CH3.BrH.Mg/c1-5-6-10(4,11)7-8(12-6)14-9(2,3)13-7;1-4-5-6(10)7-8(11-5)13-9(2,3)12-7;;;/h6-8,11H,5H2,1-4H3;5,7-8H,4H2,1-3H3;1H3;1H;/q;;-1;;+2/p-1/t6-,7+,8-,10-;5-,7-,8-;;;/m11.../s1.
What are the key properties of magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide?
magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide has a molecular weight of 507.70 g/mol, XLogP of -1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide is sourced from PubChem (CID 162208591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).