5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid

C34H46O4Si — CID 71613731

IUPAC5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1C(=O)C=C[C@@H]1CCCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H46O4Si/c1-5-6-9-17-28(24-25-31-27(23-26-32(31)35)16-14-15-22-33(36)37)38-39(34(2,3)4,29-18-10-7-11-19-29)30-20-12-8-13-21-30/h7-8,10-13,18-21,23-28,31H,5-6,9,14-17,22H2,1-4H3,(H,36,37)/b25-24+/t27-,28-,31+/m0/s1
InChIKeyPNQCUMKAYBDMQD-HDDKQZKYSA-N
MW546.82 g/mol
LogP7.08
Rot. Bonds15

About 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid

5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid (PubChem CID 71613731) has the molecular formula C34H46O4Si and a molecular weight of 546.82 g/mol. Its IUPAC name is 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid
PubChem CID71613731
Molecular FormulaC34H46O4Si
Molecular Weight546.82 g/mol
Exact Mass546.32
IUPAC Name5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid
SMILESCCCCC[C@@H](/C=C/[C@H]1C(=O)C=C[C@@H]1CCCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H46O4Si/c1-5-6-9-17-28(24-25-31-27(23-26-32(31)35)16-14-15-22-33(36)37)38-39(34(2,3)4,29-18-10-7-11-19-29)30-20-12-8-13-21-30/h7-8,10-13,18-21,23-28,31H,5-6,9,14-17,22H2,1-4H3,(H,36,37)/b25-24+/t27-,28-,31+/m0/s1
InChIKeyPNQCUMKAYBDMQD-HDDKQZKYSA-N
XLogP7.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.82
LogP ≤ 57.08
H-Bond Donors ≤ 51
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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Related Compounds

10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
tert-butyl-[(E,3R)-1-iodooct-1-en-3-yl]oxy-diphenylsilane
CID 10719924
(2S)-2-[tert-butyl(diphenyl)silyl]oxyheptanal
CID 10937503
methyl 7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]heptanoate
CID 10383254
(5Z,8S,9E)-8-hydroxy-10-[(1S,5S)-2-oxo-5-pentylcyclopent-3-en-1-yl]deca-5,9-dienoic acid
CID 131840062
5-[(1S,5S)-5-[(1E,3R,5Z)-3-hydroxyocta-1,5-dienyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid
CID 171116312
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
(Z)-7-[(1S,5R)-5-[(E,3R)-3-(oxan-2-yloxy)oct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458815
(E)-4-[tert-butyl(diphenyl)silyl]oxyhept-2-ene-1,7-diol
CID 177462583
[3-[3-[tert-butyl(diphenyl)silyl]oxyundec-1-enyl]phenyl]methanol
CID 54559685
methyl (5R)-5-[(3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-yl]-5-fluoropentanoate
CID 70455500
(E)-7-[tert-butyl(diphenyl)silyl]oxyoct-5-enoic acid
CID 23117699

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid?
The IUPAC name of 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid (CID 71613731) is 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid?
The canonical SMILES for 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid is CCCCC[C@@H](/C=C/[C@H]1C(=O)C=C[C@@H]1CCCCC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid?
The InChIKey is PNQCUMKAYBDMQD-HDDKQZKYSA-N. The full InChI is InChI=1S/C34H46O4Si/c1-5-6-9-17-28(24-25-31-27(23-26-32(31)35)16-14-15-22-33(36)37)38-39(34(2,3)4,29-18-10-7-11-19-29)30-20-12-8-13-21-30/h7-8,10-13,18-21,23-28,31H,5-6,9,14-17,22H2,1-4H3,(H,36,37)/b25-24+/t27-,28-,31+/m0/s1.
What are the key properties of 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid?
5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid has a molecular weight of 546.82 g/mol, XLogP of 7.08, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5R)-5-[(E,3S)-3-[tert-butyl(diphenyl)silyl]oxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]pentanoic acid is sourced from PubChem (CID 71613731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).