[(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

C17H21BrO7 — CID 10409700

IUPAC[(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](Br)[C@@]2(C)[C@]12CO2
InChIInChI=1S/C17H21BrO7/c1-7-4-9-16(5-23-8(2)19,13(22)10(7)20)15(3)12(18)11(21)14(25-9)17(15)6-24-17/h4,9,11-14,21-22H,5-6H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyNNRKYDGUVAATOC-CLMLVPQNSA-N
MW417.25 g/mol
LogP0.11
Rot. Bonds2

About [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

[(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate (PubChem CID 10409700) has the molecular formula C17H21BrO7 and a molecular weight of 417.25 g/mol. Its IUPAC name is [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
PubChem CID10409700
Molecular FormulaC17H21BrO7
Molecular Weight417.25 g/mol
Exact Mass416.05
IUPAC Name[(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](Br)[C@@]2(C)[C@]12CO2
InChIInChI=1S/C17H21BrO7/c1-7-4-9-16(5-23-8(2)19,13(22)10(7)20)15(3)12(18)11(21)14(25-9)17(15)6-24-17/h4,9,11-14,21-22H,5-6H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyNNRKYDGUVAATOC-CLMLVPQNSA-N
XLogP0.11
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate with MolForge

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Related Compounds

[(1S,2S,10R,11S,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
CID 5284397
(1R,2R,3S,7S,9S,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
CID 100853641
[(1S,2R,9R,10R,11S)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 45359154
(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102202102
[10-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-3-yl] acetate
CID 566768
[(1S,2R,7S,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 99727570
[(1R,2R,3S,4R,7S,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 162940702
[(2R,7R,9R,10R,11S)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 5458294
(1S,2R,7R,9R,10R,11S,12R)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
CID 172782434
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxyoxane-2-carboxylate
CID 169446865
[(1S,2R,7R,9S,12S)-11-acetyloxy-1,5-dimethyl-4,10-dioxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 21140834
[(2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] butanoate
CID 163191504

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate?
The IUPAC name of [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate (CID 10409700) is [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate is CC(=O)OC[C@]12[C@H](O)C(=O)C(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](Br)[C@@]2(C)[C@]12CO2.
What is the InChIKey of [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate?
The InChIKey is NNRKYDGUVAATOC-CLMLVPQNSA-N. The full InChI is InChI=1S/C17H21BrO7/c1-7-4-9-16(5-23-8(2)19,13(22)10(7)20)15(3)12(18)11(21)14(25-9)17(15)6-24-17/h4,9,11-14,21-22H,5-6H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-,17+/m1/s1.
What are the key properties of [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate?
[(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate has a molecular weight of 417.25 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,7R,9R,10R,11S,12S)-11-bromo-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate is sourced from PubChem (CID 10409700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).