[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate

C17H23Br2ClO3 — CID 162801105

IUPAC[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
SMILESC#C/C=C\CC(Cl)[C@H]1C[C@H](Br)[C@H](OC(C)=O)C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C17H23Br2ClO3/c1-4-6-7-8-14(20)17-10-13(19)16(22-11(3)21)9-12(18)15(5-2)23-17/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6-/t12-,13-,14?,15+,16+,17+/m0/s1
InChIKeyPOXMPQJRUHCCSF-CVSFLNDXSA-N
MW470.63 g/mol
LogP4.59
Rot. Bonds5

About [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate

[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate (PubChem CID 162801105) has the molecular formula C17H23Br2ClO3 and a molecular weight of 470.63 g/mol. Its IUPAC name is [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
PubChem CID162801105
Molecular FormulaC17H23Br2ClO3
Molecular Weight470.63 g/mol
Exact Mass467.97
IUPAC Name[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate
SMILESC#C/C=C\CC(Cl)[C@H]1C[C@H](Br)[C@H](OC(C)=O)C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C17H23Br2ClO3/c1-4-6-7-8-14(20)17-10-13(19)16(22-11(3)21)9-12(18)15(5-2)23-17/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6-/t12-,13-,14?,15+,16+,17+/m0/s1
InChIKeyPOXMPQJRUHCCSF-CVSFLNDXSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 54.59
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'}

Analyze [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate with MolForge

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Related Compounds

[(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
[(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
[5-(1-bromohex-3-enyl)-2-pent-2-en-4-ynyloxolan-3-yl] acetate
CID 73089078
[(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
[(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
(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
(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
(Z)-1-[(1R,5R,6S,8S)-6-bromo-5-ethyl-4,9-dioxabicyclo[6.1.0]nonan-3-yl]-2-chlorohex-3-en-5-yn-1-ol
CID 23424679
(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
3-(bromomethyl)-7-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyl-2,3,6,7-tetrahydrooxepine
CID 22298563
(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate?
The IUPAC name of [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate (CID 162801105) is [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate.
What is the SMILES notation for [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate?
The canonical SMILES for [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate is C#C/C=C\CC(Cl)[C@H]1C[C@H](Br)[C@H](OC(C)=O)C[C@H](Br)[C@@H](CC)O1.
What is the InChIKey of [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate?
The InChIKey is POXMPQJRUHCCSF-CVSFLNDXSA-N. The full InChI is InChI=1S/C17H23Br2ClO3/c1-4-6-7-8-14(20)17-10-13(19)16(22-11(3)21)9-12(18)15(5-2)23-17/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6-/t12-,13-,14?,15+,16+,17+/m0/s1.
What are the key properties of [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate?
[(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate has a molecular weight of 470.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6S,8R)-3,6-dibromo-8-[(Z)-1-chlorohex-3-en-5-ynyl]-2-ethyloxocan-5-yl] acetate is sourced from PubChem (CID 162801105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).