[(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

C19H22O8 — CID 21140834

IUPAC[(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
SMILESCC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1C(=O)C(OC(C)=O)[C@@]2(C)[C@]12CO2
InChIInChI=1S/C19H22O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,13,15-16H,6-8H2,1-4H3/t13-,15?,16-,17-,18-,19+/m1/s1
InChIKeyDQSOKUXXNKVRAY-UMPNQEFTSA-N
MW378.38 g/mol
LogP0.51
Rot. Bonds3

About [(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

[(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 (PubChem CID 21140834) has the molecular formula C19H22O8 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID21140834
Molecular FormulaC19H22O8
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name[(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
SMILESCC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1C(=O)C(OC(C)=O)[C@@]2(C)[C@]12CO2
InChIInChI=1S/C19H22O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,13,15-16H,6-8H2,1-4H3/t13-,15?,16-,17-,18-,19+/m1/s1
InChIKeyDQSOKUXXNKVRAY-UMPNQEFTSA-N
XLogP0.51
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(1R,2R,7R,9R,10R,12S)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 11473563
(1S,2S,7S,9S,12S)-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
CID 50918781
[(1R,2R,7R,9S,12S)-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,2-dichloroacetate
CID 54053295
[(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
[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,4S,7R,9R,11R,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
CID 14446310
[(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
[11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-hydroxy-2-methylpropanoate
CID 162863069

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1C(=O)C(OC(C)=O)[C@@]2(C)[C@]12CO2.
What is the InChIKey of [(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?
The InChIKey is DQSOKUXXNKVRAY-UMPNQEFTSA-N. The full InChI is InChI=1S/C19H22O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,13,15-16H,6-8H2,1-4H3/t13-,15?,16-,17-,18-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.38 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 21140834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).