Neotriangularine

Catalog Number	ACM87392674
CAS Number	87392-67-4
Molecular Weight	335.4
InChI	InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4+,13-5-/t15-,16-/m1/s1
InChI Key	GOENJWUGVSLZDQ-VWZNVZDASA-N
Purity	95%+
Complexity	590
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Exact Mass	335.1732729
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isomeric SMILES	C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO
Monoisotopic Mass	335.1732729
PhysicalState	Powder
Rotatable Bond Count	8
Topological Polar Surface Area	76.1 Ų

Custom Q&A

What is the chemical name of the compound with the CAS number 87392-67-4?

The chemical name of the compound is 2-Butenoic acid, 2-(hydroxymethyl)-, ((1R,7ar)-2,3,5,7A-tetrahydro-1-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-7-yl)methyl ester, (2E)-.

What is the common name or synonym for this compound?

The common name or synonym for this compound is Neotriangularine.

What is the molecular formula of Neotriangularine?

The molecular formula of Neotriangularine is C18H25NO5.

What is the molecular weight of Neotriangularine?

The molecular weight of Neotriangularine is 335.39 g/mol.

What is the predicted boiling point of Neotriangularine?

The predicted boiling point of Neotriangularine is 463.7±45.0 °C.

What is the predicted density of Neotriangularine?

The predicted density of Neotriangularine is 1.20±0.1 g/cm3.

What is the predicted pka value of Neotriangularine?

The predicted pka value of Neotriangularine is 13.58±0.10.

What is the stereochemistry of the compound's chemical structure?

The compound has a (1R,7ar) and (2E) stereochemistry in its chemical structure.

How many carbon, hydrogen, nitrogen, and oxygen atoms are present in the molecular formula of Neotriangularine?

There are 18 carbon, 25 hydrogen, 1 nitrogen, and 5 oxygen atoms in the molecular formula of Neotriangularine.

What is the chiral centers present in Neotriangularine based on its chemical structure?

The chiral centers in Neotriangularine are indicated by (1R,7ar) in its chemical structure.

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