linalool 3,6-oxide 6-O-xylopyranosylglucopyranoside
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Basic information
- CAS
158799-49-6- Standard SMILES
C=C[C@@]1(C)CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)O1- InChIKey
CXCRZTANOZWBHN-HYSWYBMCSA-N- Molecular formula
- C21H36O11
- Average molar mass
- 464.5 g/mol
- Monoisotopic mass
- 464.22576196
Overview
RN refers to (cis)-isomer; structure given in first source
Names & identifiers
- Preferred name
- linalool 3,6-oxide 6-O-xylopyranosylglucopyranoside
- IUPAC
- (2S,3S,4S,5S,6R)-2-[2-[(5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
- English name
- linalool 3,6-oxide 6-O-xylopyranosylglucopyranoside
- Molecular formula
- C21H36O11
- Molecular weight
- 464.51
Names & synonyms
LO-Xyl-glc158799-49-6Linalool 3,6-oxide 6-O-xylopyranosylglucopyranosideLinalool 3,6-oxide 6-O-beta-D-xylopyranosyl-beta-D-glucopyranosideRefChem:153476linalool 3,6-oxide beta-primeverosidecis-linalool 3,6-oxide beta-primeverosideDTXSID30936000cis-Linalool 3,6-oxidebeta-primeveroside2-(5-Ethenyl-5-methyloxolan-2-yl)propan-2-yl 6-O-pentopyranosylhexopyranoside2-[(5R)-5-Ethenyl-5-methyloxolan-2-yl]propan-2-yl 6-O-beta-D-xylopyranosyl-beta-D-mannopyranosideβ-D-Glucopyranoside, 1-[(2S,5R)-5-ethenyltetrahydro-5-methyl-2-furanyl]-1-methylethyl 6-O-β-D-xylopyranosyl-
Database identifiers
- CAS
158799-49-6- PubChem CID
- 190933
- DTXSID
DTXSID30936000
Properties
Computed structural propertiesFilling in
- XLogP
- -2.2
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Boiling point
- 658.9 · 658.9±55.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 12.89 · 12.89±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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