[(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate

C17H21Br3O5 — CID 102147475

IUPAC[(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](Br)[C@]2(O)C=C[C@H](C[C@@H](C=C=CBr)O[C@@H](C)[C@H]1Br)O2
InChIInChI=1S/C17H21Br3O5/c1-10-16(20)14(24-11(2)21)9-15(19)17(22)6-5-13(25-17)8-12(23-10)4-3-7-18/h4-7,10,12-16,22H,8-9H2,1-2H3/t3?,10-,12+,13+,14-,15-,16+,17-/m0/s1
InChIKeyQMIYKLOJFDAYFZ-HCVGGZPSSA-N
MW545.06 g/mol
LogP3.72
Rot. Bonds2

About [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate

[(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate (PubChem CID 102147475) has the molecular formula C17H21Br3O5 and a molecular weight of 545.06 g/mol. Its IUPAC name is [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate
PubChem CID102147475
Molecular FormulaC17H21Br3O5
Molecular Weight545.06 g/mol
Exact Mass541.89
IUPAC Name[(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](Br)[C@]2(O)C=C[C@H](C[C@@H](C=C=CBr)O[C@@H](C)[C@H]1Br)O2
InChIInChI=1S/C17H21Br3O5/c1-10-16(20)14(24-11(2)21)9-15(19)17(22)6-5-13(25-17)8-12(23-10)4-3-7-18/h4-7,10,12-16,22H,8-9H2,1-2H3/t3?,10-,12+,13+,14-,15-,16+,17-/m0/s1
InChIKeyQMIYKLOJFDAYFZ-HCVGGZPSSA-N
XLogP3.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate with MolForge

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Related Compounds

[(2S,3R,5R)-5-(3-bromopropa-1,2-dienyl)-2-[(2Z,5E)-octa-2,5-dienyl]oxolan-3-yl] acetate
CID 162942096
[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(2S,3R,4R,6R)-6-acetyl-3-bromo-2-hydroxyoxan-4-yl] acetate
CID 10978872
[(2S,3R,4R,6R)-6-acetyl-2-acetyloxy-3-bromooxan-4-yl] acetate
CID 100920804
[(1S,2S,4S)-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 10855680
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
CID 101237346
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
CID 101034415
(2R,5R,7S)-5,7-dibromo-2-(3-bromopropa-1,2-dienyl)-8-ethyl-3,3a,5,6,7,8,8a,8b-octahydro-2H-furo[3,2-b][1]benzofuran-4a-ol
CID 88877404
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate?
The IUPAC name of [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate (CID 102147475) is [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate.
What is the SMILES notation for [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate?
The canonical SMILES for [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate is CC(=O)O[C@H]1C[C@H](Br)[C@]2(O)C=C[C@H](C[C@@H](C=C=CBr)O[C@@H](C)[C@H]1Br)O2.
What is the InChIKey of [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate?
The InChIKey is QMIYKLOJFDAYFZ-HCVGGZPSSA-N. The full InChI is InChI=1S/C17H21Br3O5/c1-10-16(20)14(24-11(2)21)9-15(19)17(22)6-5-13(25-17)8-12(23-10)4-3-7-18/h4-7,10,12-16,22H,8-9H2,1-2H3/t3?,10-,12+,13+,14-,15-,16+,17-/m0/s1.
What are the key properties of [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate?
[(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate has a molecular weight of 545.06 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate is sourced from PubChem (CID 102147475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).