cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one

C36H52O4Si — CID 11490087

IUPACcis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one
SMILESC[C@@H](CCC/C=C/[C@@H]1CC(=O)C[C@H]1[C@@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C36H52O4Si/c1-29(39-28-31-20-13-9-14-21-31)17-10-7-15-22-32-25-33(37)26-34(32)35(40-41(5,6)36(2,3)4)23-16-24-38-27-30-18-11-8-12-19-30/h8-9,11-16,18-23,29,32,34-35H,7,10,17,24-28H2,1-6H3/b22-15+,23-16+/t29-,32+,34+,35+/m0/s1
InChIKeyWHXVPVZQZTXCSC-UPLRQHNQSA-N
MW576.89 g/mol
LogP9.08
Rot. Bonds16

About cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one

cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one (PubChem CID 11490087) has the molecular formula C36H52O4Si and a molecular weight of 576.89 g/mol. Its IUPAC name is cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one
PubChem CID11490087
Molecular FormulaC36H52O4Si
Molecular Weight576.89 g/mol
Exact Mass576.36
IUPAC Namecis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one
SMILESC[C@@H](CCC/C=C/[C@@H]1CC(=O)C[C@H]1[C@@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C36H52O4Si/c1-29(39-28-31-20-13-9-14-21-31)17-10-7-15-22-32-25-33(37)26-34(32)35(40-41(5,6)36(2,3)4)23-16-24-38-27-30-18-11-8-12-19-30/h8-9,11-16,18-23,29,32,34-35H,7,10,17,24-28H2,1-6H3/b22-15+,23-16+/t29-,32+,34+,35+/m0/s1
InChIKeyWHXVPVZQZTXCSC-UPLRQHNQSA-N
XLogP9.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.89
LogP ≤ 59.08
H-Bond Donors ≤ 50
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 cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one?
The IUPAC name of cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one (CID 11490087) is cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one?
The canonical SMILES for cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one is C[C@@H](CCC/C=C/[C@@H]1CC(=O)C[C@H]1[C@@H](/C=C/COCc1ccccc1)O[Si](C)(C)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one?
The InChIKey is WHXVPVZQZTXCSC-UPLRQHNQSA-N. The full InChI is InChI=1S/C36H52O4Si/c1-29(39-28-31-20-13-9-14-21-31)17-10-7-15-22-32-25-33(37)26-34(32)35(40-41(5,6)36(2,3)4)23-16-24-38-27-30-18-11-8-12-19-30/h8-9,11-16,18-23,29,32,34-35H,7,10,17,24-28H2,1-6H3/b22-15+,23-16+/t29-,32+,34+,35+/m0/s1.
What are the key properties of cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one?
cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one has a molecular weight of 576.89 g/mol, XLogP of 9.08, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybut-2-enyl]-4-[(E,6S)-6-phenylmethoxyhept-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 11490087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).