(Q105137903)

English

[(1S,5Z,9R,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxobicyclo[7.2.0]undec-5-en-10-yl]methyl acetate

1 reference

based on heuristic

inferred from SMILES

[(1S,5Z,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

1 reference

based on heuristic

inferred from SMILES

mass

292.167459248 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1R,5E,9R,10R)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,5Z,9R,10R)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

1 reference

based on heuristic

inferred from InChI

[(1R,5Z,9R,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₇H₂₄O₄

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canonical SMILES

O=C(OCC1(C)CC2C(=C)CCC=C(C(=O)CC21)CO)C

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isomeric SMILES

C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)COC(C)=O

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found in taxon

Inula spiraeifolia

1 reference

stated in

Two-dimensional NMR spectra of sesquiterpenes. I—NOESY study of caryophyllenes fromInula spiraeifolia

Pulicaria arabica

1 reference

stated in

Caryophyllene derivatives from Pulicaria arabica

Pentanema spiraeifolium

1 reference

stated in

Two-dimensional NMR spectra of sesquiterpenes. I—NOESY study of caryophyllenes fromInula spiraeifolia

Identifiers

InChI

InChI=1S/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15-,17-/m1/s1

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InChIKey

KAMJEJATROMPAT-MWLSZEGLSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KAMJEJATROMPAT-MWLSZEGLSA-N

(Q105137903)

[(1S,5Z,9R,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate

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