Cas no 131985-46-1 (Benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imin-10-ol,5,6,11,12-tetrahydro-9-methoxy-14-methyl-, (5S)- (9CI))
![Benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imin-10-ol,5,6,11,12-tetrahydro-9-methoxy-14-methyl-, (5S)- (9CI) structure](https://ossimg.kuujia.com/scimg/132000/131985-46-1x500.png)
131985-46-1 structure
Product Name:Benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imin-10-ol,5,6,11,12-tetrahydro-9-methoxy-14-methyl-, (5S)- (9CI)
CAS No:131985-46-1
MF:C19H19NO4
MW:325.358465433121
CID:195144
Update Time:2024-03-01
Benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imin-10-ol,5,6,11,12-tetrahydro-9-methoxy-14-methyl-, (5S)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imin-10-ol,5,6,11,12-tetrahydro-9-methoxy-14-methyl-, (5S)- (9CI)
- (-)-Neocaryachine
- Neocaryachine
- Benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imin-10-ol, 5,6,11,12-tetrahydro-9-methoxy-14-methyl-, (5S,11S)-
-
- Inchi： 1S/C19H19NO4/c1-20-13-5-10-3-4-15(22-2)19(21)18(10)14(20)6-11-7-16-17(8-12(11)13)24-9-23-16/h3-4,7-8,13-14,21H,5-6,9H2,1-2H3/t13-,14-/m0/s1
- InChI Key： TWCBVLWZBWYIRW-KBPBESRZSA-N
- SMILES： CN1[C@]2([H])C3=C(C(OC)=CC=C3C[C@@]1([H])C1=CC3OCOC=3C=C1C2)O
Computed Properties
- Exact Mass: 272.08309
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 24
- XLogP3: 1.087
Experimental Properties
- Density: 1.328±0.06 g/cm3(Predicted)
- Boiling Point: 400.1±45.0 °C(Predicted)
- PSA: 52.54
- pka: 9.81±0.20(Predicted)
Benzo[5,6]cycloocta[1,2-f]-1,3-benzodioxol-5,11-imin-10-ol,5,6,11,12-tetrahydro-9-methoxy-14-methyl-, (5S)- (9CI) Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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