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Basic Information
CAS No.: 13265-10-6
Name: Methscopolamine
Molecular Structure:
Molecular Structure of 13265-10-6 (Methscopolamine)
Formula: C18H24NO4
Molecular Weight: 318.3869
Synonyms: 1aH,5aH-Tropanium, 6b,7b-epoxy-3a-hydroxy-8-methyl-,(-)-tropate (ester) (8CI);3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, [7(S)-(1a,2b,4b,5a,7b)]-;(-)-N-Methylscopolamine;Methscopolamine;Methylscopolamine;N-Methylhyoscine;N-Methylscopolamine;Tropic acid, (-)-, ester with 6b,7b-epoxy-3a-hydroxy-8-methyl-1aH,5aH-tropanium;
EINECS: 205-844-5
PSA: 59.06000
LogP: 1.02150
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    13265-10-6

    Methscopolamine

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    13265-10-6

    Methscopolamine

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Specification

The 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1a,2b,4b,5a,7b)-, with CAS registry number 13265-10-6, has the systematic name of (1R,2R,4S,5S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane. Its classification codes are Autonomic Agents, Parasympatholytics and Peripheral Nervous System Agents. And the chemical formula of this chemical is C18H24NO4.

Physical properties of 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1a,2b,4b,5a,7b)-: (1)ACD/LogP: -2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.29; (4)ACD/LogD (pH 7.4): -2.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.36; (8)ACD/KOC (pH 7.4): 1.36; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 48.06 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1C[C@H]2[N+]([C@@H](C1)[C@@H]3O[C@H]23)(C)C)[C@@H](c4ccccc4)CO
(2)InChI: InChI=1/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1
(3)InChIKey: LZCOQTDXKCNBEE-XJMZPCNVBF
(4)Std. InChI: InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1
(5)Std. InChIKey: LZCOQTDXKCNBEE-XJMZPCNVSA-N