Basic information
- CAS
2270-41-9- Standard SMILES
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1- InChIKey
PXEBOIUZEXXBGH-GTJZFRISSA-N- Molecular formula
- C15H22O5
- Average molar mass
- 282.33 g/mol
- Monoisotopic mass
- 282.1467238
Overview
See also: Scirpentriol (annotation moved to); Anguidine deriv scirpentriol (annotation moved to).
Names & identifiers
- Preferred name
- Scirpene-3,15-triol
- IUPAC
- (1S,2R,7R,9R,10R,11S,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10,11-diol
- English name
- scirpentriol
- Molecular formula
- C15H22O5
- Molecular weight
- 282.33
Names & synonyms
NSC269142BL 5731NSC-269142Scirpene-3,15-triolSCHEMBL23042154NCI60_002186PD011694Trichothec-9-ene-3,15-triol, 12,13-epoxy-, (3.alpha.,4.beta.)-AnguidolscirpentriolScirpenetriolScirpenol (Scirpentriol)
Show more names
12,13-Epoxytrichothec-9-ene-3α,4β,15-triolTrichothec-9-ene-3,4,15-triol, 12,13-epoxy-, (3α,4β)-
Database identifiers
- CAS
2270-41-9- PubChem CID
- 320696
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 491
Physicochemical properties
- Melting point
- 167 · 167-170 °C
- Boiling point
- 459.4 · 459.4±45.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 13.76 · 13.76±0.70(Predicted)
- FDA UNII
- 8 TG6S26 · YDE8TG6S26
Chemistry & industry
Applications
UsesScirpentriol is a trichothecene mycotoxin.
Upstream & downstream products
Downstream products
Suppliers1 total
青岛贞开生物医药技术有限公司0532-58268781 18561687109 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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