tert-butyl (2R,3E,6R,12bS)-3-ethylidene-2-(2-methoxy-2-oxoethyl)-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylate

Update Time: 2025-04-25 16:31:57

	Common Name	tert-butyl (2R,3E,6R,12bS)-3-ethylidene-2-(2-methoxy-2-oxoethyl)-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylate	English Name	tert-butyl (2R,3E,6R,12bS)-3-ethylidene-2-(2-methoxy-2-oxoethyl)-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylate
	CAS NO.	N/A	Molecular Weight	438.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₆H₃₄N₂O₄	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	tert-butyl (2R,3E,6R,12bS)-3-ethylidene-2-(2-methoxy-2-oxoethyl)-12-methyl-1,2,4,6,7,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylate

Molecular Formula	C26H34N2O4
Molecular Weight	438.6
Exact Mass	438.25185757
LogP	3.40
Standard SMILES	CC=C1CN2C(C(=O)OC(C)(C)C)Cc3c(n(C)c4ccccc34)C2CC1CC(=O)OC
Canonical SMILES	CC=C1CN2C(CC1CC(=O)OC)C3=C(CC2C(=O)OC(C)(C)C)C4=CC=CC=C4N3C
Isomeric SMILES	C/C=C\1/CN2[C@@H](C[C@@H]1CC(=O)OC)C3=C(C[C@@H]2C(=O)OC(C)(C)C)C4=CC=CC=C4N3C
Standard InChI Identifier	InChI=1S/C26H34N2O4/c1-7-16-15-28-21(12-17(16)13-23(29)31-6)24-19(14-22(28)25(30)32-26(2,3)4)18-10-8-9-11-20(18)27(24)5/h7-11,17,21-22H,12-15H2,1-6H3/b16-7-/t17-,21+,22-/m1/s1
Standard InChI Key	OBUJYIVRRYTTQE-QEPPTDJKSA-N
Compound Complexity	757.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：0 Rotatable Bond Count：6 Heavy Atom Count：32 Total Chiral Atom Count：3 Defined Chiral Atom Count：3 Undefined Chiral Atom Count：0 Total Chiral Bond Count：1 Defined Chiral Bond Count：1 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：438.25185757