methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate

C27H48O5Si — CID 11202463

IUPACmethyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
SMILESCCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1[C@@H](O)CCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O5Si/c1-8-9-11-14-22(32-33(6,7)27(2,3)4)19-17-21-18-20-24(29)26(21)23(28)15-12-10-13-16-25(30)31-5/h17-23,26,28H,8-16H2,1-7H3/b19-17+/t21-,22-,23-,26-/m0/s1
InChIKeyOGZCRSPZIQAPJY-VIYYHIIFSA-N
MW480.76 g/mol
LogP6.37
Rot. Bonds15

About methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate

methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate (PubChem CID 11202463) has the molecular formula C27H48O5Si and a molecular weight of 480.76 g/mol. Its IUPAC name is methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
PubChem CID11202463
Molecular FormulaC27H48O5Si
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Namemethyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
SMILESCCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1[C@@H](O)CCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H48O5Si/c1-8-9-11-14-22(32-33(6,7)27(2,3)4)19-17-21-18-20-24(29)26(21)23(28)15-12-10-13-16-25(30)31-5/h17-23,26,28H,8-16H2,1-7H3/b19-17+/t21-,22-,23-,26-/m0/s1
InChIKeyOGZCRSPZIQAPJY-VIYYHIIFSA-N
XLogP6.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate?
The IUPAC name of methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate (CID 11202463) is methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate.
What is the SMILES notation for methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate?
The canonical SMILES for methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate is CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1[C@@H](O)CCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate?
The InChIKey is OGZCRSPZIQAPJY-VIYYHIIFSA-N. The full InChI is InChI=1S/C27H48O5Si/c1-8-9-11-14-22(32-33(6,7)27(2,3)4)19-17-21-18-20-24(29)26(21)23(28)15-12-10-13-16-25(30)31-5/h17-23,26,28H,8-16H2,1-7H3/b19-17+/t21-,22-,23-,26-/m0/s1.
What are the key properties of methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate?
methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate has a molecular weight of 480.76 g/mol, XLogP of 6.37, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-7-[(1S,2S)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate is sourced from PubChem (CID 11202463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).