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

C25H36O6 — CID 10788867

IUPAC[(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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)(CC[C@H]2OC2(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H36O6/c1-16(2)13-22(28)30-12-9-20-19(14-17(3)27)23(29)18(15-26)7-10-25(20,6)11-8-21-24(4,5)31-21/h7,9,12-13,19-21,26H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21+,25+/m0/s1
InChIKeyLGHYIEHTLNHNER-LMBGYOBZSA-N
MW432.56 g/mol
LogP4.08
Rot. Bonds9

About [(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 10788867) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID10788867
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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)(CC[C@H]2OC2(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C25H36O6/c1-16(2)13-22(28)30-12-9-20-19(14-17(3)27)23(29)18(15-26)7-10-25(20,6)11-8-21-24(4,5)31-21/h7,9,12-13,19-21,26H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21+,25+/m0/s1
InChIKeyLGHYIEHTLNHNER-LMBGYOBZSA-N
XLogP4.08
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.08
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (CID 10788867) is [(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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)(CC[C@H]2OC2(C)C)[C@H]1/C=C/OC(=O)C=C(C)C.
What is the InChIKey of [(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate?
The InChIKey is LGHYIEHTLNHNER-LMBGYOBZSA-N. The full InChI is InChI=1S/C25H36O6/c1-16(2)13-22(28)30-12-9-20-19(14-17(3)27)23(29)18(15-26)7-10-25(20,6)11-8-21-24(4,5)31-21/h7,9,12-13,19-21,26H,8,10-11,14-15H2,1-6H3/b12-9+/t19-,20-,21+,25+/m0/s1.
What are the key properties of [(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-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-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-5-(hydroxymethyl)-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 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,2S,7S)-2-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-5-(hydroxymethyl)-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 10788867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).