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21416-53-5 molecular structure
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1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

ChemBase ID: 130675
Molecular Formular: C15H18O7
Molecular Mass: 310.29922
Monoisotopic Mass: 310.10525292
SMILES and InChIs

SMILES:
CC12C3C4C(C(C1(CC1C2(O1)C(=O)O3)O)C(=O)O4)C(C)(C)O
Canonical SMILES:
O=C1OC2C(C1C1(O)CC3C4(C1(C2OC4=O)C)O3)C(O)(C)C
InChI:
InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3
InChIKey:
RYEFFICCPKWYML-UHFFFAOYSA-N

Cite this record

CBID:130675 http://www.chembase.cn/molecule-130675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
IUPAC Traditional name
1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
Synonyms
Picrotin
苦亭
CAS Number
21416-53-5
MDL Number
MFCD00148946
PubChem SID
162224953
24898824
PubChem CID
4815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P7143 external link Add to cart Please log in.
Data Source Data ID
PubChem 4815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.596322  H Acceptors
H Donor LogD (pH = 5.5) -1.0787522 
LogD (pH = 7.4) -1.0787524  Log P -1.0787522 
Molar Refractivity 68.2899 cm3 Polarizability 28.414474 Å3
Polar Surface Area 105.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
TJ8800000 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
Grade
analytical standard expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P7143 external link
Other Notes
苦毒的无毒组分

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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