[(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate

C25H36O4 — CID 154708216

IUPAC[(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate
SMILESC=C1CC[C@H]2O[C@@]2(C)[C@H](OC(=O)C=C(C)C)/C=C/[C@@](C)(CCC=C(C)C)CC1=O
InChIInChI=1S/C25H36O4/c1-17(2)9-8-13-24(6)14-12-21(28-23(27)15-18(3)4)25(7)22(29-25)11-10-19(5)20(26)16-24/h9,12,14-15,21-22H,5,8,10-11,13,16H2,1-4,6-7H3/b14-12+/t21-,22-,24-,25+/m1/s1
InChIKeyMNRDTUSOZNXFSE-OCVBQOCNSA-N
MW400.56 g/mol
LogP5.64
Rot. Bonds5

About [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate

[(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate (PubChem CID 154708216) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate
PubChem CID154708216
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate
SMILESC=C1CC[C@H]2O[C@@]2(C)[C@H](OC(=O)C=C(C)C)/C=C/[C@@](C)(CCC=C(C)C)CC1=O
InChIInChI=1S/C25H36O4/c1-17(2)9-8-13-24(6)14-12-21(28-23(27)15-18(3)4)25(7)22(29-25)11-10-19(5)20(26)16-24/h9,12,14-15,21-22H,5,8,10-11,13,16H2,1-4,6-7H3/b14-12+/t21-,22-,24-,25+/m1/s1
InChIKeyMNRDTUSOZNXFSE-OCVBQOCNSA-N
XLogP5.64
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate (CID 154708216) is [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate is C=C1CC[C@H]2O[C@@]2(C)[C@H](OC(=O)C=C(C)C)/C=C/[C@@](C)(CCC=C(C)C)CC1=O.
What is the InChIKey of [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate?
The InChIKey is MNRDTUSOZNXFSE-OCVBQOCNSA-N. The full InChI is InChI=1S/C25H36O4/c1-17(2)9-8-13-24(6)14-12-21(28-23(27)15-18(3)4)25(7)22(29-25)11-10-19(5)20(26)16-24/h9,12,14-15,21-22H,5,8,10-11,13,16H2,1-4,6-7H3/b14-12+/t21-,22-,24-,25+/m1/s1.
What are the key properties of [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate?
[(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate has a molecular weight of 400.56 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,5S,11R)-1,5-dimethyl-8-methylidene-5-(4-methylpent-3-enyl)-7-oxo-12-oxabicyclo[9.1.0]dodec-3-en-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 154708216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).