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

C17H23BrCl2O3 — CID 643642

IUPAC[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
SMILESC#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
InChIInChI=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
InChIKeyCGQNAFNBYGFLTH-MWKIHXOOSA-N
MW426.18 g/mol
LogP4.43
Rot. Bonds5

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

[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate (PubChem CID 643642) has the molecular formula C17H23BrCl2O3 and a molecular weight of 426.18 g/mol. Its IUPAC name is [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
PubChem CID643642
Molecular FormulaC17H23BrCl2O3
Molecular Weight426.18 g/mol
Exact Mass424.02
IUPAC Name[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate
SMILESC#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
InChIInChI=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
InChIKeyCGQNAFNBYGFLTH-MWKIHXOOSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.18
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
CID 73089078
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane
CID 102014197
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
CID 22832510
[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
CID 162801105
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.1]nonane
CID 163013620
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-pent-2-en-4-ynyl-2,7-dioxabicyclo[4.2.1]nonane
CID 163013626
(2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 162890455
[1-bromo-1-[4-chloro-5-(3-cyanoprop-2-enyl)oxolan-2-yl]hex-4-en-3-yl] acetate
CID 163114878
(6Z)-8-(1-bromopropyl)-3-chloro-2-[(E)-pent-2-en-4-ynyl]-3,4,5,8-tetrahydro-2H-oxocine
CID 6281805
3-bromo-2-[(Z)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane
CID 20839525
[(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
[(2R,3R,5R)-5-[(2S,4R,5S)-4-chloro-5-prop-2-enyloxolan-2-yl]-2-ethyloxolan-3-yl] acetate
CID 162397376

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate?
The IUPAC name of [(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) is [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate.
What is the SMILES notation for [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate?
The canonical SMILES for [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate is 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.
What is the InChIKey of [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate?
The InChIKey is CGQNAFNBYGFLTH-MWKIHXOOSA-N. The full InChI is 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.
What are the key properties of [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate?
[(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate has a molecular weight of 426.18 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,7S,8S)-2-[(1R)-1-bromopropyl]-5,7-dichloro-8-[(Z)-pent-2-en-4-ynyl]oxocan-4-yl] acetate is sourced from PubChem (CID 643642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).