magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate

C47H76MgN2O10 — CID 140695695

IUPACmagnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate
SMILESCCCCCCCCCCC/C([O-])=C1/C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)C1=O.CCCCCCCCCCC/C([O-])=C1/C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)C1=O.[Mg+2]
InChIInChI=1S/C24H39NO6.C23H39NO4.Mg/c1-6-7-8-9-10-11-12-13-14-15-17(26)18-19(27)24(22(29)30-5)16-31-21(23(2,3)4)25(24)20(18)28;1-6-7-8-9-10-11-12-13-14-15-17(25)18-19(26)23(5)16-28-21(22(2,3)4)24(23)20(18)27;/h21,26H,6-16H2,1-5H3;21,25H,6-16H2,1-5H3;/q;;+2/p-2/b2*18-17-;/t21-,24-;21-,23-;/m00./s1
InChIKeyJFOIAAHMFKNZJE-IMJHOQLYSA-L
MW853.43 g/mol
LogP6.96
Rot. Bonds21

About magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate

magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate (PubChem CID 140695695) has the molecular formula C47H76MgN2O10 and a molecular weight of 853.43 g/mol. Its IUPAC name is magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate.

Molecular Properties

Compound Namemagnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate
PubChem CID140695695
Molecular FormulaC47H76MgN2O10
Molecular Weight853.43 g/mol
Exact Mass852.54
IUPAC Namemagnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate
SMILESCCCCCCCCCCC/C([O-])=C1/C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)C1=O.CCCCCCCCCCC/C([O-])=C1/C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)C1=O.[Mg+2]
InChIInChI=1S/C24H39NO6.C23H39NO4.Mg/c1-6-7-8-9-10-11-12-13-14-15-17(26)18-19(27)24(22(29)30-5)16-31-21(23(2,3)4)25(24)20(18)28;1-6-7-8-9-10-11-12-13-14-15-17(25)18-19(26)23(5)16-28-21(22(2,3)4)24(23)20(18)27;/h21,26H,6-16H2,1-5H3;21,25H,6-16H2,1-5H3;/q;;+2/p-2/b2*18-17-;/t21-,24-;21-,23-;/m00./s1
InChIKeyJFOIAAHMFKNZJE-IMJHOQLYSA-L
XLogP6.96
TPSA165.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.43
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate?
The IUPAC name of magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate (CID 140695695) is magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate.
What is the SMILES notation for magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate?
The canonical SMILES for magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate is CCCCCCCCCCC/C([O-])=C1/C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C(=O)OC)C1=O.CCCCCCCCCCC/C([O-])=C1/C(=O)N2[C@H](C(C)(C)C)OC[C@@]2(C)C1=O.[Mg+2].
What is the InChIKey of magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate?
The InChIKey is JFOIAAHMFKNZJE-IMJHOQLYSA-L. The full InChI is InChI=1S/C24H39NO6.C23H39NO4.Mg/c1-6-7-8-9-10-11-12-13-14-15-17(26)18-19(27)24(22(29)30-5)16-31-21(23(2,3)4)25(24)20(18)28;1-6-7-8-9-10-11-12-13-14-15-17(25)18-19(26)23(5)16-28-21(22(2,3)4)24(23)20(18)27;/h21,26H,6-16H2,1-5H3;21,25H,6-16H2,1-5H3;/q;;+2/p-2/b2*18-17-;/t21-,24-;21-,23-;/m00./s1.
What are the key properties of magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate?
magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate has a molecular weight of 853.43 g/mol, XLogP of 6.96, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate;(1Z)-1-[(3S,7aS)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-6-ylidene]dodecan-1-olate is sourced from PubChem (CID 140695695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).