[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate

C17H23BrO3 — CID 163003976

IUPAC[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
SMILESC#C/C=C/C[C@H](OC(C)=O)[C@H]1C/C=C\C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-14(18)15(5-2)21-17/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6+,9-8-/t14-,15+,16-,17+/m0/s1
InChIKeyZFYWONYUPVGTQJ-WETWURHSSA-N
MW355.27 g/mol
LogP3.77
Rot. Bonds5

About [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate

[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate (PubChem CID 163003976) has the molecular formula C17H23BrO3 and a molecular weight of 355.27 g/mol. Its IUPAC name is [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate.

Molecular Properties

Compound Name[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
PubChem CID163003976
Molecular FormulaC17H23BrO3
Molecular Weight355.27 g/mol
Exact Mass354.08
IUPAC Name[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate
SMILESC#C/C=C/C[C@H](OC(C)=O)[C@H]1C/C=C\C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-14(18)15(5-2)21-17/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6+,9-8-/t14-,15+,16-,17+/m0/s1
InChIKeyZFYWONYUPVGTQJ-WETWURHSSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
CID 162801105
(E,1R)-1-[(2R)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]hex-3-en-5-yn-1-ol
CID 23424696
3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine
CID 22298563
[(Z,1S)-5-hydroxy-1-[(2R,7R)-7-[(1S)-1-phenylmethoxypropyl]-2,3,6,7-tetrahydrooxepin-2-yl]pent-3-enyl] acetate
CID 11452052
[(2R,4R,5R,6Z,8R)-4-bromo-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-3,4,5,8-tetrahydro-2H-oxocin-5-yl] acetate
CID 163107099
[(3E,6R,7R,9Z,12E)-6-acetyloxypentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 101356857
[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
CID 73089078
[(2R,4R,5R,8R)-2-[(Z)-1-chlorohex-3-en-5-ynyl]-8-ethyl-5-hydroxy-3,4,5,8-tetrahydro-2H-oxocin-4-yl] acetate
CID 163188309
(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol
CID 140650956
(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 163076735
[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
CID 643642
(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
CID 25077160

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate?
The IUPAC name of [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate (CID 163003976) is [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate.
What is the SMILES notation for [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate?
The canonical SMILES for [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate is C#C/C=C/C[C@H](OC(C)=O)[C@H]1C/C=C\C[C@H](Br)[C@@H](CC)O1.
What is the InChIKey of [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate?
The InChIKey is ZFYWONYUPVGTQJ-WETWURHSSA-N. The full InChI is InChI=1S/C17H23BrO3/c1-4-6-7-11-16(20-13(3)19)17-12-9-8-10-14(18)15(5-2)21-17/h1,6-9,14-17H,5,10-12H2,2-3H3/b7-6+,9-8-/t14-,15+,16-,17+/m0/s1.
What are the key properties of [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate?
[(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate has a molecular weight of 355.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(2R,3S,5Z,8R)-3-bromo-2-ethyl-3,4,7,8-tetrahydro-2H-oxocin-8-yl]hex-3-en-5-ynyl] acetate is sourced from PubChem (CID 163003976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).