magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide

C42H67BrCuIMgO8 — CID 160862693

IUPACmagnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide
SMILESC.C.C=CC1(C)CC(=O)OC2(C#CC)C(OCC)C(C)CC[C@]12OCC.CC#CC12OC(=O)C=C(C)[C@@]1(OCC)CCC(C)C2OCC.[Br-].[Cu]I.[H][C-]=C.[Mg+2]
InChIInChI=1S/C20H30O4.C18H26O4.C2H3.2CH4.BrH.Cu.HI.Mg/c1-7-12-19-17(22-9-3)15(5)11-13-20(19,23-10-4)18(6,8-2)14-16(21)24-19;1-6-10-18-16(20-7-2)13(4)9-11-17(18,21-8-3)14(5)12-15(19)22-18;1-2;;;;;;/h8,15,17H,2,9-11,13-14H2,1,3-6H3;12-13,16H,7-9,11H2,1-5H3;1H,2H2;2*1H4;1H;;1H;/q;;-1;;;;+1;;+2/p-2/t15?,17?,18?,19?,20-;13?,16?,17-,18?;;;;;;;/m00......./s1
InChIKeyMRFCDLFRYDMWDB-SGAUSYOUSA-L
MW994.65 g/mol
LogP5.74
Rot. Bonds9

About magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide

magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide (PubChem CID 160862693) has the molecular formula C42H67BrCuIMgO8 and a molecular weight of 994.65 g/mol. Its IUPAC name is magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide.

Molecular Properties

Compound Namemagnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide
PubChem CID160862693
Molecular FormulaC42H67BrCuIMgO8
Molecular Weight994.65 g/mol
Exact Mass992.22
IUPAC Namemagnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide
SMILESC.C.C=CC1(C)CC(=O)OC2(C#CC)C(OCC)C(C)CC[C@]12OCC.CC#CC12OC(=O)C=C(C)[C@@]1(OCC)CCC(C)C2OCC.[Br-].[Cu]I.[H][C-]=C.[Mg+2]
InChIInChI=1S/C20H30O4.C18H26O4.C2H3.2CH4.BrH.Cu.HI.Mg/c1-7-12-19-17(22-9-3)15(5)11-13-20(19,23-10-4)18(6,8-2)14-16(21)24-19;1-6-10-18-16(20-7-2)13(4)9-11-17(18,21-8-3)14(5)12-15(19)22-18;1-2;;;;;;/h8,15,17H,2,9-11,13-14H2,1,3-6H3;12-13,16H,7-9,11H2,1-5H3;1H,2H2;2*1H4;1H;;1H;/q;;-1;;;;+1;;+2/p-2/t15?,17?,18?,19?,20-;13?,16?,17-,18?;;;;;;;/m00......./s1
InChIKeyMRFCDLFRYDMWDB-SGAUSYOUSA-L
XLogP5.74
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.65
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide?
The IUPAC name of magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide (CID 160862693) is magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide.
What is the SMILES notation for magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide?
The canonical SMILES for magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide is C.C.C=CC1(C)CC(=O)OC2(C#CC)C(OCC)C(C)CC[C@]12OCC.CC#CC12OC(=O)C=C(C)[C@@]1(OCC)CCC(C)C2OCC.[Br-].[Cu]I.[H][C-]=C.[Mg+2].
What is the InChIKey of magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide?
The InChIKey is MRFCDLFRYDMWDB-SGAUSYOUSA-L. The full InChI is InChI=1S/C20H30O4.C18H26O4.C2H3.2CH4.BrH.Cu.HI.Mg/c1-7-12-19-17(22-9-3)15(5)11-13-20(19,23-10-4)18(6,8-2)14-16(21)24-19;1-6-10-18-16(20-7-2)13(4)9-11-17(18,21-8-3)14(5)12-15(19)22-18;1-2;;;;;;/h8,15,17H,2,9-11,13-14H2,1,3-6H3;12-13,16H,7-9,11H2,1-5H3;1H,2H2;2*1H4;1H;;1H;/q;;-1;;;;+1;;+2/p-2/t15?,17?,18?,19?,20-;13?,16?,17-,18?;;;;;;;/m00......./s1.
What are the key properties of magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide?
magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide has a molecular weight of 994.65 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(4aS)-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydrochromen-2-one;(4aS)-4-ethenyl-4a,8-diethoxy-4,7-dimethyl-8a-prop-1-ynyl-5,6,7,8-tetrahydro-3H-chromen-2-one;ethene;iodocopper;methane;bromide is sourced from PubChem (CID 160862693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).