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7159-86-6 molecular structure
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(1S,3S,5R,6R,7S)-7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate

ChemBase ID: 306138
Molecular Formular: C18H27NO5
Molecular Mass: 337.41068
Monoisotopic Mass: 337.18892297
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]2C[C@H](C[C@H]1N2C)OC(=O)/C(=C/C)/C)OC(=O)/C(=C/C)/C)O
Canonical SMILES:
C/C=C(/C(=O)O[C@H]1C[C@H]2N([C@@H](C1)[C@H]([C@H]2O)OC(=O)/C(=C/C)/C)C)\C
InChI:
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m0/s1
InChIKey:
FRQMNJFBOJQRAQ-KCRLEBACSA-N

Cite this record

CBID:306138 http://www.chembase.cn/molecule-306138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S,5R,6R,7S)-7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate
IUPAC Traditional name
(1S,3S,5R,6R,7S)-7-hydroxy-8-methyl-3-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-6-yl (2E)-2-methylbut-2-enoate
Synonyms
3α,6β-Ditigloyloxytropan-7β-ol
CAS Number
7159-86-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02879
Data Source Data ID Price
BioBioPha
BBP02879 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.525483  H Acceptors
H Donor LogD (pH = 5.5) 0.43499917 
LogD (pH = 7.4) 2.1418324  Log P 2.6214428 
Molar Refractivity 90.6684 cm3 Polarizability 35.642933 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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