Basic information
- Standard SMILES
COC(=O)c1c2c(c(C(c3c4c(c(C(=O)OC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(C(=O)OC)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1OC(C)(C)O3)OC(C)(C)O2- InChIKey
JVKCCTHITKVBHF-UHFFFAOYSA-N- Molecular formula
- C43H46O14S4
- Average molar mass
- 915.1 g/mol
Names & identifiers
- Preferred name
- Bis-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dioxol-4-yl)-mono-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl)methane
- IUPAC
- methyl 4-[(8-methoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)-(8-methoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate
Names & synonyms
SCHEMBL8035963SCHEMBL8045753JVKCCTHITKVBHF-UHFFFAOYSA-NBis-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis (1,3) dioxol-4-yl)-mono-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl) methaneBis-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dioxol-4-yl)-mono-(8-methoxycarbonyl-2,2,6,6-tetramethylbenzo[1,2-d:4,5-d']-bis(1,3)dithiol-4-yl)methane
Database identifiers
- PubChem CID
- 86752298
Properties
Computed structural properties
- XLogP
- 9.6
- Topological polar surface area
- 254 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,610
Related reactions
2 records
Compound notes
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