[(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

C19H26O7 — CID 5458294

IUPAC[(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
SMILESCC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)C2(C)C12CO2
InChIInChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17?,18-,19?/m1/s1
InChIKeyAUGQEEXBDZWUJY-WGTJCWDGSA-N
MW366.41 g/mol
LogP1.12
Rot. Bonds3

About [(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

[(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 (PubChem CID 5458294) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID5458294
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(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
SMILESCC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)C2(C)C12CO2
InChIInChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17?,18-,19?/m1/s1
InChIKeyAUGQEEXBDZWUJY-WGTJCWDGSA-N
XLogP1.12
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 2-chloroacetate
CID 4645769
[(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
[(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
[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,7R,9R,10R,11S,12S)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
CID 14274910
(1R,2S,7R,9S,10S,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10,11-diol
CID 92957162
[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,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
[(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
[(1S,2R,7R,9R,10R,11S)-11-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] hexadecanoate
CID 119025735

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)C2(C)C12CO2.
What is the InChIKey of [(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?
The InChIKey is AUGQEEXBDZWUJY-WGTJCWDGSA-N. The full InChI is InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17?,18-,19?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 366.41 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 5458294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).