[(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate

C25H34O6 — CID 101404982

IUPAC[(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O/C=C/[C@H]1C2=C(C(=O)O[C@H]2CC(C)=O)[C@H]2C[C@]1(C)CC[C@@H]2CC(C)O
InChIInChI=1S/C25H34O6/c1-6-14(2)23(28)30-10-8-19-22-20(12-16(4)27)31-24(29)21(22)18-13-25(19,5)9-7-17(18)11-15(3)26/h6,8,10,15,17-20,26H,7,9,11-13H2,1-5H3/b10-8+,14-6+/t15?,17-,18+,19+,20+,25+/m1/s1
InChIKeyXDKRNQZJCMERSW-HIWLZJBPSA-N
MW430.54 g/mol
LogP4.03
Rot. Bonds7

About [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate

[(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate (PubChem CID 101404982) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate
PubChem CID101404982
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O/C=C/[C@H]1C2=C(C(=O)O[C@H]2CC(C)=O)[C@H]2C[C@]1(C)CC[C@@H]2CC(C)O
InChIInChI=1S/C25H34O6/c1-6-14(2)23(28)30-10-8-19-22-20(12-16(4)27)31-24(29)21(22)18-13-25(19,5)9-7-17(18)11-15(3)26/h6,8,10,15,17-20,26H,7,9,11-13H2,1-5H3/b10-8+,14-6+/t15?,17-,18+,19+,20+,25+/m1/s1
InChIKeyXDKRNQZJCMERSW-HIWLZJBPSA-N
XLogP4.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(E)-2-[(1R,4S,8R,10R,11R,13R)-1,5,5-trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
CID 101488070
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621
[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
CID 163012216
[(1R,3aR,5R,6R,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
CID 7092793
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6,7-trimethyl-10-methylidene-8-(2-methylpropanoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 146116175
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylprop-2-enoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 23583542
[2,2-bis(dihydroxymethyl)-3,3-dihydroxypropyl] 2-methylbut-2-enoate
CID 57139885
[2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
CID 171123102
[(2S,3R)-2-[(E,3S,4R)-3,4-dihydroxypent-1-enyl]-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
CID 51693869
(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
[(1S,2S,4R,7R,10R,11R,12R)-4-hydroxy-1,5-dimethyl-9-oxo-8-oxatetracyclo[8.3.1.02,6.07,11]tetradec-5-en-12-yl] 3-methylbutanoate
CID 162874242
[(E)-2-[(1S,5S,7S,8S,9S,12S)-2-formyl-5-methoxy-5,9-dimethyl-12-propan-2-yl-4-oxatricyclo[7.3.1.03,7]tridec-2-en-8-yl]ethenyl] 3-methylbut-2-enoate
CID 10950055

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate (CID 101404982) is [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O/C=C/[C@H]1C2=C(C(=O)O[C@H]2CC(C)=O)[C@H]2C[C@]1(C)CC[C@@H]2CC(C)O.
What is the InChIKey of [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate?
The InChIKey is XDKRNQZJCMERSW-HIWLZJBPSA-N. The full InChI is InChI=1S/C25H34O6/c1-6-14(2)23(28)30-10-8-19-22-20(12-16(4)27)31-24(29)21(22)18-13-25(19,5)9-7-17(18)11-15(3)26/h6,8,10,15,17-20,26H,7,9,11-13H2,1-5H3/b10-8+,14-6+/t15?,17-,18+,19+,20+,25+/m1/s1.
What are the key properties of [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate?
[(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate has a molecular weight of 430.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,5S,7R,8S,11R)-11-(2-hydroxypropyl)-8-methyl-3-oxo-5-(2-oxopropyl)-4-oxatricyclo[6.3.1.02,6]dodec-2(6)-en-7-yl]ethenyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 101404982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).