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1005006-69-8 molecular structure
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(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-(prop-2-en-1-yl)pent-4-enoyl]-1,3-oxazolidin-2-one

ChemBase ID: 171052
Molecular Formular: C18H21NO4
Molecular Mass: 315.36364
Monoisotopic Mass: 315.14705816
SMILES and InChIs

SMILES:
C1OC(=O)N([C@@H]1Cc1ccccc1)C(=O)[C@@H]([C@H](C=C)O)CC=C
Canonical SMILES:
C=CC[C@@H](C(=O)N1[C@@H](COC1=O)Cc1ccccc1)[C@H](C=C)O
InChI:
InChI=1S/C18H21NO4/c1-3-8-15(16(20)4-2)17(21)19-14(12-23-18(19)22)11-13-9-6-5-7-10-13/h3-7,9-10,14-16,20H,1-2,8,11-12H2/t14-,15-,16+/m1/s1
InChIKey:
RGXROBWGGVLRHX-OAGGEKHMSA-N

Cite this record

CBID:171052 http://www.chembase.cn/molecule-171052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-(prop-2-en-1-yl)pent-4-enoyl]-1,3-oxazolidin-2-one
IUPAC Traditional name
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-(prop-2-en-1-yl)pent-4-enoyl]-1,3-oxazolidin-2-one
Synonyms
(4R)-3-[(2R,3S)-3-Hydroxy-1-oxo-2-(2-propen-1-yl)-4-penten-1-yl]-4-(phenylmethyl)-2-oxazolidinone
CAS Number
1005006-69-8
PubChem SID
164226962
PubChem CID
71749240

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948980 external link Add to cart
PubChem 71749240 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71749240 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.369663  H Acceptors
H Donor LogD (pH = 5.5) 3.041581 
LogD (pH = 7.4) 3.0415807  Log P 3.041581 
Molar Refractivity 86.676 cm3 Polarizability 33.812164 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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