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

C25H36O6 — CID 10550692

IUPAC[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-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)O)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H36O6/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)30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1
InChIKeyIKQKKJHNBJMDBL-TVMFGEKRSA-N
MW432.56 g/mol
LogP3.84
Rot. Bonds9

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

[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 10550692) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-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)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID10550692
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-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)O)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H36O6/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)30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1
InChIKeyIKQKKJHNBJMDBL-TVMFGEKRSA-N
XLogP3.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(E)-4-hydroxy-4-methylpent-2-enyl]-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)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (CID 10550692) is [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-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)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-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)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-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)O)[C@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is IKQKKJHNBJMDBL-TVMFGEKRSA-N. The full InChI is InChI=1S/C25H36O6/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)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)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 10550692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).