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125175-64-6 molecular structure
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(1S,4S,5S,6S,7S,9R)-5-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl 2,2-dimethylbutanoate

ChemBase ID: 160655
Molecular Formular: C31H52O6Si
Molecular Mass: 548.82648
Monoisotopic Mass: 548.35331592
SMILES and InChIs

SMILES:
[C@@H]1(C[C@@H]2CO[C@@]3([C@H]1[C@H]([C@H](C=C3)C)CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)C2)OC(=O)C(CC)(C)C
Canonical SMILES:
CCC(C(=O)O[C@H]1C[C@@H]2CO[C@@]3([C@H]1[C@@H](CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)[C@@H](C)C=C3)C2)(C)C
InChI:
InChI=1S/C31H52O6Si/c1-10-30(6,7)28(33)36-25-15-21-18-31(34-19-21)14-13-20(2)24(27(25)31)12-11-22-16-23(17-26(32)35-22)37-38(8,9)29(3,4)5/h13-14,20-25,27H,10-12,15-19H2,1-9H3/t20-,21+,22+,23+,24-,25-,27-,31+/m0/s1
InChIKey:
RYABJKPQYNQPOE-OBRNGWCRSA-N

Cite this record

CBID:160655 http://www.chembase.cn/molecule-160655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4S,5S,6S,7S,9R)-5-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl 2,2-dimethylbutanoate
IUPAC Traditional name
(1S,4S,5S,6S,7S,9R)-5-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4-methyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-7-yl 2,2-dimethylbutanoate
Synonyms
2,2-Dimethylbutanoic Acid [3R-[3α,5β,5aα,6α(2R*,4R*),7α,9aS*]]-6-[2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-3,4,5,5a,6,7-hexahydro-7-methyl-2H-3,9a-methano-1-benzoxepin-5-yl Ester
4a',6'-Anhydro-4-tert-butyldimethylsilyl Simvastatin
CAS Number
125175-64-6
PubChem SID
162254790
PubChem CID
46780403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637845 external link Add to cart
PubChem 46780403 external link
Data Source Data ID Price
TRC
A637845 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780403 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8536  LogD (pH = 7.4) 5.8536 
Log P 5.8536  Molar Refractivity 146.4524 cm3
Polarizability 60.521973 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

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
Pale Yellow Solid expand Show data source
Melting Point
132-134°C expand Show data source
Storage Condition
Refrigerator 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 - A637845 external link
Intermediate of the Simvastatin hydroxymethyl metabolite preparation.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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