1-Benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo(2.2.2)octane-6,8-dione
Basic information
- CAS
40380-24-3- Standard SMILES
CN1C(=O)C2(Cc3ccccc3)SSC1(CO)C(=O)N2C- InChIKey
SJRIMIDQFZMJPZ-UHFFFAOYSA-N- Molecular formula
- C14H16N2O3S2
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.06023472
Overview
Hyalodendrin has been reported in Hyalodendron with data available.
Names & identifiers
- Preferred name
- 1-Benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo(2.2.2)octane-6,8-dione
- IUPAC
- 1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
- English name
- (-)-1-Hydroxymethyl-5,7-dimethyl-4-benzyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
- Molecular formula
- C14H16N2O3S2
- Molecular weight
- 324.42
Names & synonyms
DTXSID409607901-Benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione1-Benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo(2.2.2)octane-6,8-dioneRefChem:1054974DTXCID90138863440380-24-3Antibiotic A 26771AHyalodendrin I1-Benzyl-1,4-dimethyl-5-hydroxymethyl-2,5-epi-dithio-3,6-diketopiperazine(-)-isomer of hyalodendrin2,3-Dithia-5,7-diazabicyclo(2.2.2)octane-6,8-dione, 5,7-dimethyl-1-(hydroxymethyl)-4-(phenylmethyl)-, (-)-SCHEMBL11785933
Show more names
(±)-HyalodendrinAntibiotic A-26771A2,3-Dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione, 1-(hydroxymethyl)-5,7-dimethyl-4-(phenylmethyl)-
BS-1313(-)-1-Hydroxymethyl-5,7-dimethyl-4-benzyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dioneHyalodendrin I; A 26771A; 3-Benzyl-6-hydroxymethyl-1,4-dimethyl- 3,6-epidithiopiperazin
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 469
Physicochemical properties
- Melting point
- 101 · 101-102 °C
- Boiling point
- 580.5 · 580.5±50.0 °C(Predicted)
- Density
- 1.452 · 1.452±0.06 g/cm3(Predicted)
- pka
- 13.1 · 13.10±0.10(Predicted)
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Compound notes
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