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403501-30-4 molecular structure
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(3aR,6S,7aR)-2,2-dimethyl-4'-(4-methylphenyl)-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]oxazolidine]-5',7-dione

ChemBase ID: 140899
Molecular Formular: C17H19NO6
Molecular Mass: 333.33586
Monoisotopic Mass: 333.12123733
SMILES and InChIs

SMILES:
Cc1ccc(cc1)N1C[C@@]2(C(=O)[C@H]3[C@@H](CO2)OC(O3)(C)C)OC1=O
Canonical SMILES:
Cc1ccc(cc1)N1C[C@@]2(OC1=O)OC[C@@H]1[C@H](C2=O)OC(O1)(C)C
InChI:
InChI=1S/C17H19NO6/c1-10-4-6-11(7-5-10)18-9-17(24-15(18)20)14(19)13-12(8-21-17)22-16(2,3)23-13/h4-7,12-13H,8-9H2,1-3H3/t12-,13-,17+/m1/s1
InChIKey:
WFKGDVVGAWYPFR-XNJGSVPQSA-N

Cite this record

CBID:140899 http://www.chembase.cn/molecule-140899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,6S,7aR)-2,2-dimethyl-4'-(4-methylphenyl)-tetrahydro-2H-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]oxazolidine]-5',7-dione
IUPAC Traditional name
(3aR,6S,7aR)-2,2-dimethyl-4'-(4-methylphenyl)-dihydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-6,2'-[1,4]oxazolidine]-5',7-dione
Synonyms
(3aR,5′S,7aR)-Dihydro-2,2-dimethyl-3′-(4-methylphenyl)-spiro[6H-1,3-dioxolo[4,5-c]pyran-6,5′-oxazolidine]-2′,7(4H)-dione
Shi Epoxidation Oxazolidinone Methyl Catalyst
(3aR,5′S,7aR)-二氢-2,2-二甲基-3′-(4-甲基苯基)-螺[6H-1,3-二氧并[4,5-c]吡喃-6,5′-噁唑烷]-2′,7(4H)-二酮
CAS Number
403501-30-4
MDL Number
MFCD10567035
PubChem SID
162235137
PubChem CID
11515494

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
693456 external link Add to cart Please log in.
Data Source Data ID
PubChem 11515494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.949068  H Acceptors
H Donor LogD (pH = 5.5) 2.9566796 
LogD (pH = 7.4) 2.9566796  Log P 2.9566796 
Molar Refractivity 82.0553 cm3 Polarizability 32.466488 Å3
Polar Surface Area 74.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149-154 °C expand Show data source
Optical Rotation
[α]22/D -28.0°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C17H19NO6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 693456 external link
Application
Asymmetric epoxidation organocatalyst
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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