Home > Compound List > Compound details
548783-48-8 molecular structure
click picture or here to close

(4R)-4-benzyl-3-[(2S)-2-(prop-2-en-1-yl)octanoyl]-1,3-oxazolidin-2-one

ChemBase ID: 176043
Molecular Formular: C21H29NO3
Molecular Mass: 343.45986
Monoisotopic Mass: 343.21474379
SMILES and InChIs

SMILES:
C1(=O)OC[C@H](N1C(=O)[C@H](CC=C)CCCCCC)Cc1ccccc1
Canonical SMILES:
C=CC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)CCCCCC
InChI:
InChI=1S/C21H29NO3/c1-3-5-6-10-14-18(11-4-2)20(23)22-19(16-25-21(22)24)15-17-12-8-7-9-13-17/h4,7-9,12-13,18-19H,2-3,5-6,10-11,14-16H2,1H3/t18-,19-/m1/s1
InChIKey:
NYIOEDUOZUIYCF-RTBURBONSA-N

Cite this record

CBID:176043 http://www.chembase.cn/molecule-176043.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-benzyl-3-[(2S)-2-(prop-2-en-1-yl)octanoyl]-1,3-oxazolidin-2-one
IUPAC Traditional name
(4R)-4-benzyl-3-[(2S)-2-(prop-2-en-1-yl)octanoyl]-1,3-oxazolidin-2-one
Synonyms
(4R)-3-[(2S)-1-Oxo-2-(2-propenyl)octyl]-4-(phenylmethyl)-2-oxazolidinone
(4R)-3-[(2S)-1-Oxo-2-(2-propenyl)octyl]-4-benzyl-2-oxazolidinone
CAS Number
548783-48-8
PubChem SID
164231953
PubChem CID
71751383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O858980 external link Add to cart
PubChem 71751383 external link
Data Source Data ID Price
TRC
O858980 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.7541785  LogD (pH = 7.4) 5.7541785 
Log P 5.7541785  Molar Refractivity 99.0734 cm3
Polarizability 38.9545 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O858980 external link
Arundic Acid intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle