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5027-68-9 molecular structure
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(1R,2R,4S,5S,7R)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-(acetyloxy)-2-phenylpropanoate

ChemBase ID: 159386
Molecular Formular: C18H21NO5
Molecular Mass: 331.36304
Monoisotopic Mass: 331.14197278
SMILES and InChIs

SMILES:
O(C(=O)[C@@H](c1ccccc1)COC(=O)C)[C@H]1C[C@H]2[C@H]3[C@@H]([C@H](N2)C1)O3
Canonical SMILES:
O=C([C@@H](c1ccccc1)COC(=O)C)O[C@@H]1C[C@H]2N[C@@H](C1)[C@H]1[C@@H]2O1
InChI:
InChI=1S/C18H21NO5/c1-10(20)22-9-13(11-5-3-2-4-6-11)18(21)23-12-7-14-16-17(24-16)15(8-12)19-14/h2-6,12-17,19H,7-9H2,1H3/t12-,13-,14-,15+,16-,17+/m1/s1
InChIKey:
DJAUMZBNIYQAMW-IKIFYQGPSA-N

Cite this record

CBID:159386 http://www.chembase.cn/molecule-159386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4S,5S,7R)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-(acetyloxy)-2-phenylpropanoate
IUPAC Traditional name
(1R,2R,4S,5S,7R)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (2S)-3-(acetyloxy)-2-phenylpropanoate
Synonyms
[7(S)-(1α,2β,4β,5α,7β)]- α-[(Acetyloxy)methyl]-benzeneacetic Acid 3-Oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester
O-Acetyl-(-)-norscopolamine
CAS Number
5027-68-9
PubChem SID
162253521
PubChem CID
71312964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A187285 external link Add to cart
PubChem 71312964 external link
Data Source Data ID Price
TRC
A187285 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0270853  LogD (pH = 7.4) -0.4801824 
Log P 0.95302975  Molar Refractivity 83.5781 cm3
Polarizability 34.0248 Å3 Polar Surface Area 77.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A187285 external link
Nor Scopolamine (N825880) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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