[(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

C24H34O8 — CID 14446310

IUPAC[(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
SMILESCC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIInChI=1S/C24H34O8/c1-13(2)7-21(27)31-17-10-23(11-28-15(4)25)19(8-14(17)3)32-20-9-18(30-16(5)26)22(23,6)24(20)12-29-24/h8,13,17-20H,7,9-12H2,1-6H3/t17-,18+,19+,20+,22+,23+,24-/m0/s1
InChIKeyYQRLXMTYNHLULK-VUQJFAEZSA-N
MW450.53 g/mol
LogP2.72
Rot. Bonds6

About [(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

[(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 (PubChem CID 14446310) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID14446310
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(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
SMILESCC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
InChIInChI=1S/C24H34O8/c1-13(2)7-21(27)31-17-10-23(11-28-15(4)25)19(8-14(17)3)32-20-9-18(30-16(5)26)22(23,6)24(20)12-29-24/h8,13,17-20H,7,9-12H2,1-6H3/t17-,18+,19+,20+,22+,23+,24-/m0/s1
InChIKeyYQRLXMTYNHLULK-VUQJFAEZSA-N
XLogP2.72
TPSA100.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(acetyloxymethyl)-10-hydroxy-1,5-dimethyl-11-propanoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
CID 131751921
[(1S,2R,4S,9R,10R,11S,12S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
CID 171378502
[(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
[(1S,2R,4S,5R,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-4-yl] 3-methylbutanoate
CID 73351333
[2-[(5-hydroxy-3-methylpent-3-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate
CID 163020379
[2-[(5-hydroxy-3-methylpent-2-enoyl)oxymethyl]-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 6,7-dihydroxyocta-2,4-dienoate
CID 73107251
[(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,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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2.
What is the InChIKey of [(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?
The InChIKey is YQRLXMTYNHLULK-VUQJFAEZSA-N. The full InChI is InChI=1S/C24H34O8/c1-13(2)7-21(27)31-17-10-23(11-28-15(4)25)19(8-14(17)3)32-20-9-18(30-16(5)26)22(23,6)24(20)12-29-24/h8,13,17-20H,7,9-12H2,1-6H3/t17-,18+,19+,20+,22+,23+,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 450.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 14446310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).