methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate

C29H46O6Si — CID 101346154

IUPACmethyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate
SMILESCCCCC/C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\C(CCC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C29H46O6Si/c1-7-11-12-13-14-15-22-29(34-24(5)30)23-21-27(31)26(29)18-16-17-25(19-20-28(32)33-6)35-36(8-2,9-3)10-4/h14-18,21,23,25H,7-13,19-20,22H2,1-6H3/b15-14+,17-16+,26-18+/t25?,29-/m0/s1
InChIKeyZDJCSTOYFOSIHU-NIYXLFFZSA-N
MW518.77 g/mol
LogP6.78
Rot. Bonds17

About methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate

methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate (PubChem CID 101346154) has the molecular formula C29H46O6Si and a molecular weight of 518.77 g/mol. Its IUPAC name is methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate.

Molecular Properties

Compound Namemethyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate
PubChem CID101346154
Molecular FormulaC29H46O6Si
Molecular Weight518.77 g/mol
Exact Mass518.31
IUPAC Namemethyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate
SMILESCCCCC/C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\C(CCC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C29H46O6Si/c1-7-11-12-13-14-15-22-29(34-24(5)30)23-21-27(31)26(29)18-16-17-25(19-20-28(32)33-6)35-36(8-2,9-3)10-4/h14-18,21,23,25H,7-13,19-20,22H2,1-6H3/b15-14+,17-16+,26-18+/t25?,29-/m0/s1
InChIKeyZDJCSTOYFOSIHU-NIYXLFFZSA-N
XLogP6.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate with MolForge

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Related Compounds

Methyl (4R,5E,7E,12alpha,14Z)-4,12-bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate
CID 5283218
Claviridenone E
CID 11349752
clavulone III
CID 5282266
Clavulolactone I
CID 5283229
4-epi-clavulone III
CID 5283239
Methyl (4R,5Z,7E,12alpha,14Z)-4,12-bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate
CID 5282264
17,18-dehydro-clavulone I
CID 5283232
4-epi-clavulone II
CID 5282265
Clavulone IV
CID 5282267
20-acetoxy-clavulone I
CID 5283219
20-acetoxy-clavulone II
CID 5283220
20-acetoxy-clavulone III
CID 5283221

Frequently Asked Questions

What is the IUPAC name of methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate?
The IUPAC name of methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate (CID 101346154) is methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate.
What is the SMILES notation for methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate?
The canonical SMILES for methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate is CCCCC/C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\C(CCC(=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate?
The InChIKey is ZDJCSTOYFOSIHU-NIYXLFFZSA-N. The full InChI is InChI=1S/C29H46O6Si/c1-7-11-12-13-14-15-22-29(34-24(5)30)23-21-27(31)26(29)18-16-17-25(19-20-28(32)33-6)35-36(8-2,9-3)10-4/h14-18,21,23,25H,7-13,19-20,22H2,1-6H3/b15-14+,17-16+,26-18+/t25?,29-/m0/s1.
What are the key properties of methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate?
methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate has a molecular weight of 518.77 g/mol, XLogP of 6.78, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7Z)-7-[(2S)-2-acetyloxy-2-[(E)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]-4-triethylsilyloxyhept-5-enoate is sourced from PubChem (CID 101346154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).