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12H-Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizine,6,6a,11,14-tetrahydro-8,9-dimethoxy-6-methyl-, (6S,6aR)- (32728-75-9)

Identification
Name:12H-Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizine,6,6a,11,14-tetrahydro-8,9-dimethoxy-6-methyl-, (6S,6aR)-
Synonyms:12H-Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizine,6,6a,11,14-tetrahydro-8,9-dimethoxy-6-methyl-, (6S-trans)-;(+)-Cavidine;Cavidin;Cavidine;
CAS:32728-75-9
Molecular Formula: C21H23NO4
Molecular Weight: 353.41
InChI: InChI=1/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m1/s1
Molecular Structure: (C21H23NO4) 12H-Benzo[a]-1,3-benzodioxolo[4,5-g]quinolizine,6,6a,11,14-tetrahydro-8,9-dimethoxy-6-methyl-, (6S-t...
Properties
Density:1.3 g/cm3
Refractive index:1.643
Specification:

The Cavidine, with CAS registry number 32728-75-9, has the systematic name of (6S,6aR)-8,9-dimethoxy-6-methyl-6,11,12,14-tetrahydro-6aH-[1,3]dioxolo[4,5-h]isoquino[2,1-b]isoquinoline. And the chemical formula of this chemical is C21H23NO4.

Physical properties about this chemical are: (1)ACD/LogP: 4.32; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 40.16 Å2; (7)Index of Refraction: 1.643; (8)Molar Refractivity: 97.77 cm3; (9)Molar Volume: 270.2 cm3; (10)Polarizability: 38.76×10-24cm3; (11)Surface Tension: 56.9 dyne/cm; (12)Enthalpy of Vaporization: 72.49 kJ/mol; (13)Vapour Pressure: 8.96E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c2c(OC1)c5c(cc2)[C@H](C)[C@H]4N(CCc3cc(OC)c(OC)cc34)C5
(2)InChI: InChI=1/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1
(3)InChIKey: JTZZGWPIBBTYNE-FKIZINRSBF
(4)Std. InChI: InChI=1S/C21H23NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1
(5)Std. InChIKey: JTZZGWPIBBTYNE-FKIZINRSSA-N

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