[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

C25H36O9 — CID 131751921

IUPAC[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
SMILESCCC(=O)OC1C(O)C2OC3C=C(C)C(OC(=O)CC(C)C)CC3(COC(C)=O)C1(C)C21CO1
InChIInChI=1S/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3
InChIKeyHHSVPRXLNYVHLR-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.08
Rot. Bonds7

About [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

[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 (PubChem CID 131751921) has the molecular formula C25H36O9 and a molecular weight of 480.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID131751921
Molecular FormulaC25H36O9
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Name[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
SMILESCCC(=O)OC1C(O)C2OC3C=C(C)C(OC(=O)CC(C)C)CC3(COC(C)=O)C1(C)C21CO1
InChIInChI=1S/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3
InChIKeyHHSVPRXLNYVHLR-UHFFFAOYSA-N
XLogP2.08
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(=O)OC1C(O)C2OC3C=C(C)C(OC(=O)CC(C)C)CC3(COC(C)=O)C1(C)C21CO1.
What is the InChIKey of [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?
The InChIKey is HHSVPRXLNYVHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 480.55 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 131751921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).