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84786-80-1 molecular structure
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(3aR,4S,5R,6aS)-4-{[(tert-butyldiphenylsilyl)oxy]methyl}-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one

ChemBase ID: 163401
Molecular Formular: C24H30O4Si
Molecular Mass: 410.5781
Monoisotopic Mass: 410.19133597
SMILES and InChIs

SMILES:
[C@H]12C[C@H]([C@@H]([C@H]1CC(=O)O2)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)O
Canonical SMILES:
O=C1O[C@@H]2[C@H](C1)[C@H]([C@@H](C2)O)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C24H30O4Si/c1-24(2,3)29(17-10-6-4-7-11-17,18-12-8-5-9-13-18)27-16-20-19-14-23(26)28-22(19)15-21(20)25/h4-13,19-22,25H,14-16H2,1-3H3/t19-,20-,21-,22+/m1/s1
InChIKey:
JFKQASGNSCLFLO-YSFYHYPLSA-N

Cite this record

CBID:163401 http://www.chembase.cn/molecule-163401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,4S,5R,6aS)-4-{[(tert-butyldiphenylsilyl)oxy]methyl}-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
IUPAC Traditional name
(3aR,4S,5R,6aS)-4-{[(tert-butyldiphenylsilyl)oxy]methyl}-5-hydroxy-hexahydrocyclopenta[b]furan-2-one
Synonyms
(3aR,4S,5R,6aS)-4-[[[(1,1-Dimethylethyl)diphenylsilyl]oxy]methyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one
(3aR,4S,5R,6aS)-4-(tert-Butyldiphenylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
CAS Number
84786-80-1
PubChem SID
162257536
PubChem CID
10982473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B691670 external link Add to cart
PubChem 10982473 external link
Data Source Data ID Price
TRC
B691670 external link Add to cart Please log in.
Data Source Data ID
PubChem 10982473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.779866  H Acceptors
H Donor LogD (pH = 5.5) 4.3902 
LogD (pH = 7.4) 4.3902  Log P 4.3902 
Molar Refractivity 109.0842 cm3 Polarizability 45.56753 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - B691670 external link
Intermediate in the preparation of prostaglandin derivatives

REFERENCES

REFERENCES

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  • • Klar, U., et al.: Bioorg. Med. Chem. Lett., 5, 1219 (1995)
  • • Sato, Y., et al.: Chem. Pharm. Bull., 48, 1753 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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