(Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid

C26H48O4Si — CID 70389407

IUPAC(Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCCC(CCC1=CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h9,12,18,22-24,27H,7-8,10-11,13-17,19-20H2,1-6H3,(H,28,29)/b12-9-/t22?,23-,24+/m1/s1
InChIKeyZIDQMSBCIASCAI-GJOJQXIJSA-N
MW452.75 g/mol
LogP7.25
Rot. Bonds15

About (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70389407) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID70389407
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name(Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCCC(CCC1=CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h9,12,18,22-24,27H,7-8,10-11,13-17,19-20H2,1-6H3,(H,28,29)/b12-9-/t22?,23-,24+/m1/s1
InChIKeyZIDQMSBCIASCAI-GJOJQXIJSA-N
XLogP7.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 57.25
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 (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid (CID 70389407) is (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid is CCCCCC(CCC1=CC[C@H](O)[C@@H]1C/C=C\CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is ZIDQMSBCIASCAI-GJOJQXIJSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h9,12,18,22-24,27H,7-8,10-11,13-17,19-20H2,1-6H3,(H,28,29)/b12-9-/t22?,23-,24+/m1/s1.
What are the key properties of (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 452.75 g/mol, XLogP of 7.25, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70389407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).