ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate

C42H56O4SSi — CID 10676079

IUPACethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate
SMILESCCCCC/C=C/[C@H](Sc1ccccc1)[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCC(=O)OCC
InChIInChI=1S/C42H56O4SSi/c1-6-8-9-10-20-30-39(47-33-23-14-11-15-24-33)41-36(29-21-22-31-40(44)45-7-2)37(43)32-38(41)46-48(42(3,4)5,34-25-16-12-17-26-34)35-27-18-13-19-28-35/h11-20,23-28,30,36,38-39,41H,6-10,21-22,29,31-32H2,1-5H3/b30-20+/t36-,38+,39-,41+/m0/s1
InChIKeyGFUOVJMASYBTAO-VPXHEQKDSA-N
MW685.06 g/mol
LogP9.56
Rot. Bonds18

About ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate

ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate (PubChem CID 10676079) has the molecular formula C42H56O4SSi and a molecular weight of 685.06 g/mol. Its IUPAC name is ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate
PubChem CID10676079
Molecular FormulaC42H56O4SSi
Molecular Weight685.06 g/mol
Exact Mass684.37
IUPAC Nameethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate
SMILESCCCCC/C=C/[C@H](Sc1ccccc1)[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCC(=O)OCC
InChIInChI=1S/C42H56O4SSi/c1-6-8-9-10-20-30-39(47-33-23-14-11-15-24-33)41-36(29-21-22-31-40(44)45-7-2)37(43)32-38(41)46-48(42(3,4)5,34-25-16-12-17-26-34)35-27-18-13-19-28-35/h11-20,23-28,30,36,38-39,41H,6-10,21-22,29,31-32H2,1-5H3/b30-20+/t36-,38+,39-,41+/m0/s1
InChIKeyGFUOVJMASYBTAO-VPXHEQKDSA-N
XLogP9.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 59.56
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 5-[(1S,4R,5R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-hept-1-enyl]-2-oxo-1-bicyclo[3.1.0]hexanyl]pentanoate
CID 10793249
N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide
CID 140525745
methyl (Z)-2-phenylsulfanylnon-3-enoate
CID 10934775
benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
CID 146220720
[[(Z)-octadec-9-enoyl]oxy-diphenylsilyl] (Z)-octadec-9-enoate
CID 156904919
[(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate
CID 10556244
ethyl 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 164944014
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxyhept-6-enoate
CID 101065949
benzyl (2S,3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-8-ethoxy-8-oxooct-6-enyl]-2-methylpiperidine-1-carboxylate
CID 11365805

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate?
The IUPAC name of ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate (CID 10676079) is ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate.
What is the SMILES notation for ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate?
The canonical SMILES for ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate is CCCCC/C=C/[C@H](Sc1ccccc1)[C@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=O)[C@@H]1CCCCC(=O)OCC.
What is the InChIKey of ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate?
The InChIKey is GFUOVJMASYBTAO-VPXHEQKDSA-N. The full InChI is InChI=1S/C42H56O4SSi/c1-6-8-9-10-20-30-39(47-33-23-14-11-15-24-33)41-36(29-21-22-31-40(44)45-7-2)37(43)32-38(41)46-48(42(3,4)5,34-25-16-12-17-26-34)35-27-18-13-19-28-35/h11-20,23-28,30,36,38-39,41H,6-10,21-22,29,31-32H2,1-5H3/b30-20+/t36-,38+,39-,41+/m0/s1.
What are the key properties of ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate?
ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate has a molecular weight of 685.06 g/mol, XLogP of 9.56, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-2-[(E,1S)-1-phenylsulfanyloct-2-enyl]cyclopentyl]pentanoate is sourced from PubChem (CID 10676079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).