[(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

C19H26O6 — CID 11473563

IUPAC[(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
SMILESCC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@]12CO2
InChIInChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15-,16-,17-,18-,19+/m1/s1
InChIKeyIGDIDZAQDRAJRB-UPGMHYFXSA-N
MW350.41 g/mol
LogP2.15
Rot. Bonds3

About [(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

[(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 (PubChem CID 11473563) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11473563
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(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
SMILESCC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@]12CO2
InChIInChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15-,16-,17-,18-,19+/m1/s1
InChIKeyIGDIDZAQDRAJRB-UPGMHYFXSA-N
XLogP2.15
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@]12CO2.
What is the InChIKey of [(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?
The InChIKey is IGDIDZAQDRAJRB-UPGMHYFXSA-N. The full InChI is InChI=1S/C19H26O6/c1-11-5-6-18(9-22-12(2)20)15(7-11)25-16-14(24-13(3)21)8-17(18,4)19(16)10-23-19/h7,14-16H,5-6,8-10H2,1-4H3/t14-,15-,16-,17-,18-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 350.41 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11473563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).