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514-66-9

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Basic Information
CAS No.: 514-66-9
Name: (9aR)-3-hexanoyl-9a-methyl-6-[(1E)-prop-1-en-1-yl]furo[3,2-g]isoquinoline-2,9(7H,9aH)-dione
Molecular Structure:
Molecular Structure of 514-66-9 ((9aR)-3-hexanoyl-9a-methyl-6-[(1E)-prop-1-en-1-yl]furo[3,2-g]isoquinoline-2,9(7H,9aH)-dione)
Formula: C21H23NO4
Molecular Weight: 353.41162
Synonyms: Furo[3,2-g]isoquinoline-2,9(7H,9aH)-dione,9amethyl- 3-(1-oxohexyl)-6-(1E)-1-propenyl-,(9aR)-;9a-Methyl-3-(1-oxohexyl)-6-(1-propenyl)- (R-(E))furo(3,2-g)isoquinoline-2,9(7H,9aH)-dione;Rubropunctatamine;Furo(3,2-g)isoquinoline-2,9(7H,9aH)-dione, 9a-methyl-3-(1-oxohexyl)-6-(1-propenyl)- (R-(E))-;
Density: 1.22 g/cm3
Boiling Point: 647.1 °C at 760 mmHg
Flash Point: 345.1 °C
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Specification

The Rubropunctamine, with the CAS registry number 514-66-9, is also known as 9α-Methyl-3-(1-oxohexyl)-6-(1-propenyl)- (R-(E))furo(3,2-g)isoquinoline-2,9(7H,9αH)-dione. This chemical's molecular formula is C21H23NO4 and molecular weight is 353.41162. Its IUPAC name is called (9αR)-3-hexanoyl-9α-methyl-6-[(E)-prop-1-enyl]-7H-furo[3,2-g]isoquinoline-2,9-dione.

Physical properties of Rubropunctamine: (1)ACD/LogP: 0.65; (2)ACD/LogD (pH 5.5): 0.65; (3)ACD/LogD (pH 7.4): 0.65; (4)ACD/BCF (pH 5.5): 1.83; (5)ACD/BCF (pH 7.4): 1.83; (6)ACD/KOC (pH 5.5): 53.67; (7)ACD/KOC (pH 7.4): 53.67; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.59; (12)Molar Refractivity: 97.31 cm3; (13)Molar Volume: 288 cm3; (14)Surface Tension: 49 dyne/cm; (15)Density: 1.22 g/cm3; (16)Flash Point: 345.1 °C; (17)Enthalpy of Vaporization: 95.42 kJ/mol; (18)Boiling Point: 647.1 °C at 760 mmHg; (19)Vapour Pressure: 1.25E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC(=O)C1=C2C=C3C=C(NC=C3C(=O)C2(OC1=O)C)C=CC
(2)Isomeric SMILES: CCCCCC(=O)C1=C2C=C3C=C(NC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C
(3)InChI: InChI=1S/C21H23NO4/c1-4-6-7-9-17(23)18-16-11-13-10-14(8-5-2)22-12-15(13)19(24)21(16,3)26-20(18)25/h5,8,10-12,22H,4,6-7,9H2,1-3H3/b8-5+/t21-/m1/s1
(4)InChIKey: OVOAWDOEFJNCGI-WKOQKXSESA-N