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34114-99-3 molecular structure
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(1'S,2S,2'R,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-ene-4',10',11'-triol

ChemBase ID: 157464
Molecular Formular: C15H22O6
Molecular Mass: 298.33158
Monoisotopic Mass: 298.14163842
SMILES and InChIs

SMILES:
CC1=C[C@@H]2[C@](CC1O)([C@]1([C@@H]([C@H]([C@H]([C@]31CO3)O2)O)O)C)CO
Canonical SMILES:
OC[C@]12CC(O)C(=C[C@H]1O[C@H]1[C@@]3([C@]2(C)[C@H](O)[C@H]1O)OC3)C
InChI:
InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3/t8?,9-,10-,11-,12-,13-,14-,15+/m1/s1
InChIKey:
ZAXZBJSXSOISTF-RZHXSNCESA-N

Cite this record

CBID:157464 http://www.chembase.cn/molecule-157464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2S,2'R,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-ene-4',10',11'-triol
IUPAC Traditional name
(1'S,2S,2'R,7'R,9'R,10'R,11'S)-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-ene-4',10',11'-triol
Synonyms
3α,4β,8α,15-Tetrahydroxy-12,13-epoxytrichothec-9-ene
T-2-Tetraol solution
3α,4β,8α,15-四羟基-12,13-环氧单端孢霉-9-烯
T-2-四醇 溶液
CAS Number
34114-99-3
EC Number
200-835-2
PubChem SID
162251601
PubChem CID
71312509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32914 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.961031  H Acceptors
H Donor LogD (pH = 5.5) -1.7360623 
LogD (pH = 7.4) -1.7360635  Log P -1.7360623 
Molar Refractivity 72.3122 cm3 Polarizability 29.182888 Å3
Polar Surface Area 102.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
42.8 °F expand Show data source
6 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
50 μg/mL in acetonitrile expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C15H22O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32914 external link
General description
Certan Vial

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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