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

C25H36O7 — CID 10718318

IUPAC[(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-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)(C/C=C/C(C)(C)OO)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H36O7/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)32-30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1
InChIKeyIWBJGUXNIZBHTO-TVMFGEKRSA-N
MW448.56 g/mol
LogP4.33
Rot. Bonds10

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

[(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 10718318) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID10718318
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-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)(C/C=C/C(C)(C)OO)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H36O7/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)32-30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1
InChIKeyIWBJGUXNIZBHTO-TVMFGEKRSA-N
XLogP4.33
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (CID 10718318) is [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-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)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-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)(C/C=C/C(C)(C)OO)[C@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is IWBJGUXNIZBHTO-TVMFGEKRSA-N. The full InChI is InChI=1S/C25H36O7/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)32-30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1.
What are the key properties of [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 448.56 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,2S,7S)-2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 10718318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).