1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, diacetate, (2R,3R)-
Basic information
- CAS
81410-43-7- Standard SMILES
CC(=O)OC[C@H](Cc1ccc2c(c1)OCO2)[C@H](COC(C)=O)Cc1ccc2c(c1)OCO2- InChIKey
GFOPJZZAXNTRGJ-PMACEKPBSA-N- Molecular formula
- C24H26O8
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.16276778
Overview
1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, diacetate, (2R,3R)- has been reported in Bursera microphylla with data available.
Names & identifiers
- Preferred name
- 1,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, diacetate, (2R,3R)-
- IUPAC
- [(2R,3R)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)butyl] acetate
Names & synonyms
81410-43-71,4-Butanediol, 2,3-bis(1,3-benzodioxol-5-ylmethyl)-, diacetate, (2R,3R)-((2R,3R)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)butyl) acetate[(2R,3R)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethyl)butyl] acetateRefChem:73162CHEMBL3582086DTXSID0010019742,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]butane-1,4-diyl diacetate(2R,3R)-2,3-Bis[(2H-1,3-benzodioxol-5-yl)methyl]butane-1,4-diyl diacetate
Database identifiers
- CAS
81410-43-7- PubChem CID
- 5488712
- DTXSID
DTXSID001001974- ChEMBL
CHEMBL3582086- Nikkaji
- J2.166.584C
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 89.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 11
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 585
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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