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

C27H38O6 — CID 171354267

IUPAC[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-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(COC(C)=O)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C27H38O6/c1-18(2)9-8-12-27(7)13-10-22(17-33-21(6)29)26(31)23(16-20(5)28)24(27)11-14-32-25(30)15-19(3)4/h9-11,14-15,23-24H,8,12-13,16-17H2,1-7H3/b14-11+/t23-,24-,27-/m0/s1
InChIKeyLLTWFBSPUXJQTN-KXIPVDOFSA-N
MW458.60 g/mol
LogP5.44
Rot. Bonds10

About [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-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-(acetyloxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (PubChem CID 171354267) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-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-(acetyloxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID171354267
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name[(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-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(COC(C)=O)=CC[C@](C)(CCC=C(C)C)[C@H]1/C=C/OC(=O)C=C(C)C
InChIInChI=1S/C27H38O6/c1-18(2)9-8-12-27(7)13-10-22(17-33-21(6)29)26(31)23(16-20(5)28)24(27)11-14-32-25(30)15-19(3)4/h9-11,14-15,23-24H,8,12-13,16-17H2,1-7H3/b14-11+/t23-,24-,27-/m0/s1
InChIKeyLLTWFBSPUXJQTN-KXIPVDOFSA-N
XLogP5.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.44
H-Bond Donors ≤ 50
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-(acetyloxymethyl)-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-(acetyloxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate (CID 171354267) is [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-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-(acetyloxymethyl)-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-(acetyloxymethyl)-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(COC(C)=O)=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-(acetyloxymethyl)-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 LLTWFBSPUXJQTN-KXIPVDOFSA-N. The full InChI is InChI=1S/C27H38O6/c1-18(2)9-8-12-27(7)13-10-22(17-33-21(6)29)26(31)23(16-20(5)28)24(27)11-14-32-25(30)15-19(3)4/h9-11,14-15,23-24H,8,12-13,16-17H2,1-7H3/b14-11+/t23-,24-,27-/m0/s1.
What are the key properties of [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-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-(acetyloxymethyl)-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 458.60 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1S,2S,7S)-5-(acetyloxymethyl)-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 171354267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).