(Q104958052)

English

(2R)-2beta-[(R)-1-Bromopropyl]-5beta,7alpha-dichloro-8alpha-[(2Z)-2-pentene-4-ynyl]oxocane-4alpha-ol acetate

chemical compound

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instance of

type of chemical entity

0 references

subclass of

2-(1-bromopropyl)-5,7-dichloro-8-[(2E)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate

1 reference

based on heuristic

inferred from SMILES

[(4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate

1 reference

based on heuristic

inferred from SMILES

[(2R,5S,7S)-2-(1-bromopropyl)-5,7-dichloro-8-[(E)-pent-2-en-4-ynyl]oxocan-4-yl] acetate

1 reference

based on heuristic

inferred from SMILES

[2-(1-Bromopropyl)-5,7-dichloro-8-pent-2-en-4-ynyloxocan-4-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

424.020762056 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R,4S,5S,7S,8S)-2-[(1S)-1-bromopropyl]-5,7-dichloro-8-[(E)-pent-2-en-4-ynyl]oxocan-4-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(2R,4S,5S,7S,8S)-2-[(1S)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

(2R)-2beta-[(R)-1-Bromopropyl]-5beta,7alpha-dichloro-8alpha-[(2E)-2-pentene-4-ynyl]oxocane-4alpha-ol acetate

1 reference

based on heuristic

inferred from InChI

[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-pent-2-en-4-ynyloxocan-4-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₇H₂₃BrCl₂O₃

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canonical SMILES

O=C(OC1CC(OC(CC=CC#C)C(Cl)CC1Cl)C(Br)CC)C

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isomeric SMILES

C#C/C=C\C[C@@H]1O[C@@H]([C@H](Br)CC)C[C@H](OC(C)=O)[C@@H](Cl)C[C@@H]1Cl

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found in taxon

Laurencia obtusa

1 reference

stated in

C(15) Acetogenins from the red alga Laurencia obtusa

Laurencia dendroidea

1 reference

stated in

C(15) Acetogenins from the red alga Laurencia obtusa

Identifiers

InChI

InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-15-13(19)9-14(20)17(22-11(3)21)10-16(23-15)12(18)5-2/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6-/t12-,13+,14+,15+,16-,17+/m1/s1

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InChIKey

CGQNAFNBYGFLTH-MWKIHXOOSA-N

0 references

2 references

26 December 2021

matched by identifier from

InChIKey

CGQNAFNBYGFLTH-MWKIHXOOSA-N

1 reference

NMRShiftDB structure ID

2403

1 reference

matched by identifier from

InChIKey

CGQNAFNBYGFLTH-MWKIHXOOSA-N

(Q104958052)

(2R)-2beta-[(R)-1-Bromopropyl]-5beta,7alpha-dichloro-8alpha-[(2Z)-2-pentene-4-ynyl]oxocane-4alpha-ol acetate

Statements

Identifiers

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