magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride

C40H59ClMgO13 — CID 157334088

IUPACmagnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride
SMILESC.C=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1C2CC3C1OC(C)(O)C3C2.CC1(O)OC2C(O)C3CC2C1C3.O=C1OC2C(O)C3CC1C2C3.[CH3-].[Cl-].[Mg+2]
InChIInChI=1S/C13H18O4.C9H14O3.2C8H10O3.CH4.CH3.ClH.Mg/c1-6(2)12(14)16-10-7-4-8-9(5-7)13(3,15)17-11(8)10;1-9(11)6-3-4-2-5(6)8(12-9)7(4)10;9-6-3-1-4-5(2-3)8(10)11-7(4)6;1-5(2)7(9)11-8(10)6(3)4;;;;/h7-11,15H,1,4-5H2,2-3H3;4-8,10-11H,2-3H2,1H3;3-7,9H,1-2H2;1,3H2,2,4H3;1H4;1H3;1H;/q;;;;;-1;;+2/p-1
InChIKeyIFRDXBZILLZWKD-UHFFFAOYSA-M
MW807.66 g/mol
LogP0.19
Rot. Bonds4

About magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride

magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride (PubChem CID 157334088) has the molecular formula C40H59ClMgO13 and a molecular weight of 807.66 g/mol. Its IUPAC name is magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride.

Molecular Properties

Compound Namemagnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride
PubChem CID157334088
Molecular FormulaC40H59ClMgO13
Molecular Weight807.66 g/mol
Exact Mass806.35
IUPAC Namemagnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride
SMILESC.C=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1C2CC3C1OC(C)(O)C3C2.CC1(O)OC2C(O)C3CC2C1C3.O=C1OC2C(O)C3CC1C2C3.[CH3-].[Cl-].[Mg+2]
InChIInChI=1S/C13H18O4.C9H14O3.2C8H10O3.CH4.CH3.ClH.Mg/c1-6(2)12(14)16-10-7-4-8-9(5-7)13(3,15)17-11(8)10;1-9(11)6-3-4-2-5(6)8(12-9)7(4)10;9-6-3-1-4-5(2-3)8(10)11-7(4)6;1-5(2)7(9)11-8(10)6(3)4;;;;/h7-11,15H,1,4-5H2,2-3H3;4-8,10-11H,2-3H2,1H3;3-7,9H,1-2H2;1,3H2,2,4H3;1H4;1H3;1H;/q;;;;;-1;;+2/p-1
InChIKeyIFRDXBZILLZWKD-UHFFFAOYSA-M
XLogP0.19
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.66
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
(2-methyl-6-oxo-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 160553132
(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 170853355
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
1-O-[1-(2-methylprop-2-enoyloxy)ethyl] 3-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylpropanedioate
CID 89206017
5-methyl-2-(2-methylprop-2-enoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-ol
CID 130346313
2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 101452414
(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 58734533
(5-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 159173687
ethyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 157479677
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride?
The IUPAC name of magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride (CID 157334088) is magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride.
What is the SMILES notation for magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride?
The canonical SMILES for magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride is C.C=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OC1C2CC3C1OC(C)(O)C3C2.CC1(O)OC2C(O)C3CC2C1C3.O=C1OC2C(O)C3CC1C2C3.[CH3-].[Cl-].[Mg+2].
What is the InChIKey of magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride?
The InChIKey is IFRDXBZILLZWKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O4.C9H14O3.2C8H10O3.CH4.CH3.ClH.Mg/c1-6(2)12(14)16-10-7-4-8-9(5-7)13(3,15)17-11(8)10;1-9(11)6-3-4-2-5(6)8(12-9)7(4)10;9-6-3-1-4-5(2-3)8(10)11-7(4)6;1-5(2)7(9)11-8(10)6(3)4;;;;/h7-11,15H,1,4-5H2,2-3H3;4-8,10-11H,2-3H2,1H3;3-7,9H,1-2H2;1,3H2,2,4H3;1H4;1H3;1H;/q;;;;;-1;;+2/p-1.
What are the key properties of magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride?
magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride has a molecular weight of 807.66 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;(5-hydroxy-5-methyl-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one;methane;5-methyl-4-oxatricyclo[4.2.1.03,7]nonane-2,5-diol;2-methylprop-2-enoyl 2-methylprop-2-enoate;chloride is sourced from PubChem (CID 157334088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).