Doronine

Catalog Number	ACM60367002
CAS Number	60367-00-2
Molecular Weight	459.9
InChI	InChI=1S/C21H30ClNO8/c1-12-10-21(28,13(2)22)19(27)30-16-7-9-23(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,28H,7-11H2,1-5H3/b15-6-/t12-,13,16-,20-,21-/m1/s1
InChI Key	VGRSISYREBBIAL-WULQOTFSSA-N
Purity	95%+
Complexity	783
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Exact Mass	459.1659946
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	1
Isomeric SMILES	C[C@@H]1C[C@](C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)Cl)O
Monoisotopic Mass	459.1659946
PhysicalState	Powder
Rotatable Bond Count	3
Topological Polar Surface Area	119 Ų

Custom Q&A

What is the chemical name of the compound in question?

The chemical name of the compound is 4,8-Secosenecionan-8,11, 16-trione.

What are some synonyms for 4,8-Secosenecionan-8,11,16-trione?

Some synonyms for 4,8-Secosenecionan-8,11,16-trione are Doronine and 2,9-Dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione.

What is the CAS number of 4,8-Secosenecionan-8,11,16-trione?

The CAS number of 4,8-Secosenecionan-8,11,16-trione is 60367-00-2.

What is the molecular formula of 4,8-Secosenecionan-8,11,16-trione?

The molecular formula of 4,8-Secosenecionan-8,11,16-trione is C21H30ClNO8.

What is the molecular weight of 4,8-Secosenecionan-8,11,16-trione?

The molecular weight of 4,8-Secosenecionan-8,11,16-trione is 459.92.

What is the predicted boiling point of 4,8-Secosenecionan-8,11,16-trione?

The predicted boiling point of 4,8-Secosenecionan-8,11,16-trione is 643.6±55.0 °C.

What is the predicted density of 4,8-Secosenecionan-8,11,16-trione?

The predicted density of 4,8-Secosenecionan-8,11,16-trione is 1.30±0.1 g/cm3.

Where has the compound doronine been recently isolated from?

Doronine has recently been isolated from Doronicum macrophyllum.

How was the structure of doronine determined?

The structure of doronine was determined based on infrared, NMR, and mass spectrometry.

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