methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate

C27H48O5Si — CID 56609122

IUPACmethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
SMILESCCCCCCC=CC1C(O[Si](C)(C)C(C)(C)C)=CC(=O)C1C(O)CCCCCC(=O)OC
InChIInChI=1S/C27H48O5Si/c1-8-9-10-11-12-14-17-21-24(32-33(6,7)27(2,3)4)20-23(29)26(21)22(28)18-15-13-16-19-25(30)31-5/h14,17,20-22,26,28H,8-13,15-16,18-19H2,1-7H3
InChIKeyQSNNLNTWRGEDED-UHFFFAOYSA-N
MW480.76 g/mol
LogP6.72
Rot. Bonds15

About methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate

methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate (PubChem CID 56609122) has the molecular formula C27H48O5Si and a molecular weight of 480.76 g/mol. Its IUPAC name is methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
PubChem CID56609122
Molecular FormulaC27H48O5Si
Molecular Weight480.76 g/mol
Exact Mass480.33
IUPAC Namemethyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate
SMILESCCCCCCC=CC1C(O[Si](C)(C)C(C)(C)C)=CC(=O)C1C(O)CCCCCC(=O)OC
InChIInChI=1S/C27H48O5Si/c1-8-9-10-11-12-14-17-21-24(32-33(6,7)27(2,3)4)20-23(29)26(21)22(28)18-15-13-16-19-25(30)31-5/h14,17,20-22,26,28H,8-13,15-16,18-19H2,1-7H3
InChIKeyQSNNLNTWRGEDED-UHFFFAOYSA-N
XLogP6.72
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 ≤ 56.72
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 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate?
The IUPAC name of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate (CID 56609122) is methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate.
What is the SMILES notation for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate?
The canonical SMILES for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate is CCCCCCC=CC1C(O[Si](C)(C)C(C)(C)C)=CC(=O)C1C(O)CCCCCC(=O)OC.
What is the InChIKey of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate?
The InChIKey is QSNNLNTWRGEDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O5Si/c1-8-9-10-11-12-14-17-21-24(32-33(6,7)27(2,3)4)20-23(29)26(21)22(28)18-15-13-16-19-25(30)31-5/h14,17,20-22,26,28H,8-13,15-16,18-19H2,1-7H3.
What are the key properties of methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate?
methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate has a molecular weight of 480.76 g/mol, XLogP of 6.72, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-oct-1-enyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyheptanoate is sourced from PubChem (CID 56609122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).