7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C26H50O5Si — CID 134917135

IUPAC7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O5Si/c1-7-8-11-14-20(31-32(5,6)26(2,3)4)17-18-22-21(23(27)19-24(22)28)15-12-9-10-13-16-25(29)30/h17-18,20-24,27-28H,7-16,19H2,1-6H3,(H,29,30)/b18-17+/t20-,21+,22+,23?,24+/m0/s1
InChIKeyPVYIZACEWXPBPI-JEJVYKBZSA-N
MW470.77 g/mol
LogP6.30
Rot. Bonds15

About 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 134917135) has the molecular formula C26H50O5Si and a molecular weight of 470.77 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID134917135
Molecular FormulaC26H50O5Si
Molecular Weight470.77 g/mol
Exact Mass470.34
IUPAC Name7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H50O5Si/c1-7-8-11-14-20(31-32(5,6)26(2,3)4)17-18-22-21(23(27)19-24(22)28)15-12-9-10-13-16-25(29)30/h17-18,20-24,27-28H,7-16,19H2,1-6H3,(H,29,30)/b18-17+/t20-,21+,22+,23?,24+/m0/s1
InChIKeyPVYIZACEWXPBPI-JEJVYKBZSA-N
XLogP6.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 134917135) is 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid is CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is PVYIZACEWXPBPI-JEJVYKBZSA-N. The full InChI is InChI=1S/C26H50O5Si/c1-7-8-11-14-20(31-32(5,6)26(2,3)4)17-18-22-21(23(27)19-24(22)28)15-12-9-10-13-16-25(29)30/h17-18,20-24,27-28H,7-16,19H2,1-6H3,(H,29,30)/b18-17+/t20-,21+,22+,23?,24+/m0/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 470.77 g/mol, XLogP of 6.30, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 134917135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).