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114883-29-3 molecular structure
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(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3-(hydroxymethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate

ChemBase ID: 170909
Molecular Formular: C25H38O6
Molecular Mass: 434.56562
Monoisotopic Mass: 434.26683894
SMILES and InChIs

SMILES:
[C@@H]1(C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]1C[C@H](CC(=O)O1)O)CO)OC(=O)C(CC)(C)C
Canonical SMILES:
OC[C@@H]1C[C@H](OC(=O)C(CC)(C)C)[C@H]2C(=C1)C=C[C@@H]([C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)C
InChI:
InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey:
ATPFRGQBOVFFQM-HGQWONQESA-N

Cite this record

CBID:170909 http://www.chembase.cn/molecule-170909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3-(hydroxymethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
IUPAC Traditional name
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3-(hydroxymethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
Synonyms
2,2-Dimethylbutanoic Acid [1S-[1α,3α,7α,8β(2S*,4S*),8aβ]]-1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl Ester
6'-Hydroxymethyl Simvastatin
CAS Number
114883-29-3
PubChem SID
164226819
PubChem CID
14373163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948355 external link Add to cart
PubChem 14373163 external link
Data Source Data ID Price
TRC
H948355 external link Add to cart Please log in.
Data Source Data ID
PubChem 14373163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.7984705  H Acceptors
H Donor LogD (pH = 5.5) 3.0994763 
LogD (pH = 7.4) 3.0994763  Log P 3.0994763 
Molar Refractivity 119.5351 cm3 Polarizability 46.89067 Å3
Polar Surface Area 93.06 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
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Orange Solid expand Show data source
Melting Point
77-80°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948355 external link
A metabolite of Simvastatin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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