2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid

C27H52O4Si — CID 56987393

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCCCCC1=CC[C@H](O)[C@]1(C)CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C27H52O4Si/c1-8-9-10-11-12-14-17-22-19-20-24(28)27(22,5)21-16-13-15-18-23(25(29)30)31-32(6,7)26(2,3)4/h19,23-24,28H,8-18,20-21H2,1-7H3,(H,29,30)/t23?,24-,27+/m0/s1
InChIKeyQOLDSSBYSMZCJR-BQYSROJOSA-N
MW468.80 g/mol
LogP7.86
Rot. Bonds16

About 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid

2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid (PubChem CID 56987393) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid
PubChem CID56987393
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCCCCCC1=CC[C@H](O)[C@]1(C)CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C27H52O4Si/c1-8-9-10-11-12-14-17-22-19-20-24(28)27(22,5)21-16-13-15-18-23(25(29)30)31-32(6,7)26(2,3)4/h19,23-24,28H,8-18,20-21H2,1-7H3,(H,29,30)/t23?,24-,27+/m0/s1
InChIKeyQOLDSSBYSMZCJR-BQYSROJOSA-N
XLogP7.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid (CID 56987393) is 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid is CCCCCCCCC1=CC[C@H](O)[C@]1(C)CCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is QOLDSSBYSMZCJR-BQYSROJOSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-8-9-10-11-12-14-17-22-19-20-24(28)27(22,5)21-16-13-15-18-23(25(29)30)31-32(6,7)26(2,3)4/h19,23-24,28H,8-18,20-21H2,1-7H3,(H,29,30)/t23?,24-,27+/m0/s1.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid?
2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 468.80 g/mol, XLogP of 7.86, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,5S)-5-hydroxy-1-methyl-2-octylcyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 56987393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).