2-Benzyl-1,4-dimethyl-5-hydroxymethyl-2,5-epi-trithia-3,6-diketopiperazine

HCID 198215

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Basic information

CAS: 101670-44-4
Standard SMILES: CN1C(=O)C2(Cc3ccccc3)SSSC1(CO)C(=O)N2C
InChIKey: AHWKVWYCCGUYET-UHFFFAOYSA-N
Molecular formula: C14H16N2O3S3
Average molar mass: 356.5 g/mol
Monoisotopic mass: 356.0323059

Overview

isolated from fungus NRRL 3888; structure

Names & identifiers

Preferred name: 2-Benzyl-1,4-dimethyl-5-hydroxymethyl-2,5-epi-trithia-3,6-diketopiperazine
IUPAC: 1-benzyl-5-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
English name: 5-Benzyl-1-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
Molecular weight: 0

Names & synonyms

40380-25-42-Benzyl-1,4-dimethyl-5-hydroxymethyl-2,5-epi-trithia-3,6-diketopiperazine2,3,4-Trithia-6,8-diazabicyclo(3.2.2)nonane-7,9-dione, 1-(hydroxymethyl)-6,8-dimethyl-5-(phenylmethyl)-RefChem:909654BRN 5410853Hyalodendrin II2-Benzyl-1,4-dimethyl-5-hydroxymethyl-2,5-epi-trithio-3,6-diketopiperazineDTXSID009607911-Benzyl-5-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione2,3,4-Trithia-6,8-diazabicyclo(3.2.2)nonane-7,9-dione, 1-benzyl-5-hydroxymethyl-6,8-dimethyl-5-Benzyl-1-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione101670-44-4

Database identifiers

CAS: 101670-44-4、40380-25-4
PubChem CID: 198215
DTXSID: DTXSID00960791
Nikkaji: J91.874A

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 137 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 486

Related reactions

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Compound notes

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