[[3,4-Bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
Basic information
- CAS
209479-81-2- Standard SMILES
CCCC(=O)OCOP(=O)(OCOC(=O)CCC)OC1C(O)C(O)C(OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)C(OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)C1O- InChIKey
PVEVFIAVCISJSO-UHFFFAOYSA-N- Molecular formula
- C36H63O27P3
- Average molar mass
- 1,020.8 g/mol
- Monoisotopic mass
- 1,020.27695772
Names & identifiers
- Preferred name
- [[3,4-Bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
- IUPAC
- [[3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
Names & synonyms
209479-81-2IP3/BM[[3,4-Bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoateDTXSID70694571({[(3,5,6-Trihydroxycyclohexane-1,2,4-triyl)tris(oxy)phosphoryl]bis(oxy)methylene}) hexabutanoate
Database identifiers
- CAS
209479-81-2- PubChem CID
- 53399183
- DTXSID
DTXSID70694571
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 353 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 27
- Rotatable bonds
- 42
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,560
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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