[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

C25H36O5 — CID 10432070

IUPAC[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
SMILESCC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22-,25-/m0/s1
InChIKeyFUJYXGPHSQJMJL-QQFOBNRMSA-N
MW416.56 g/mol
LogP4.87
Rot. Bonds9

About [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate

[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 10432070) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID10432070
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
SMILESCC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22-,25-/m0/s1
InChIKeyFUJYXGPHSQJMJL-QQFOBNRMSA-N
XLogP4.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (CID 10432070) is [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is FUJYXGPHSQJMJL-QQFOBNRMSA-N. The full InChI is InChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22-,25-/m0/s1.
What are the key properties of [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 416.56 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 10432070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).