propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate

C30H45FO4Si — CID 132537004

IUPACpropan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/c1ccc(F)cc1
InChIInChI=1S/C30H45FO4Si/c1-22(2)34-29(33)13-11-9-8-10-12-24-20-26(32)21-28(35-36(6,7)30(3,4)5)27(24)19-16-23-14-17-25(31)18-15-23/h8,10,14-19,22,24,27-28H,9,11-13,20-21H2,1-7H3/b10-8-,19-16+/t24-,27+,28+/m0/s1
InChIKeyHQXZBEUWOYDICT-CIHCTIQFSA-N
MW516.77 g/mol
LogP7.89
Rot. Bonds11

About propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate

propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate (PubChem CID 132537004) has the molecular formula C30H45FO4Si and a molecular weight of 516.77 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate
PubChem CID132537004
Molecular FormulaC30H45FO4Si
Molecular Weight516.77 g/mol
Exact Mass516.31
IUPAC Namepropan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/c1ccc(F)cc1
InChIInChI=1S/C30H45FO4Si/c1-22(2)34-29(33)13-11-9-8-10-12-24-20-26(32)21-28(35-36(6,7)30(3,4)5)27(24)19-16-23-14-17-25(31)18-15-23/h8,10,14-19,22,24,27-28H,9,11-13,20-21H2,1-7H3/b10-8-,19-16+/t24-,27+,28+/m0/s1
InChIKeyHQXZBEUWOYDICT-CIHCTIQFSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.89
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 propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate (CID 132537004) is propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C=C/c1ccc(F)cc1.
What is the InChIKey of propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate?
The InChIKey is HQXZBEUWOYDICT-CIHCTIQFSA-N. The full InChI is InChI=1S/C30H45FO4Si/c1-22(2)34-29(33)13-11-9-8-10-12-24-20-26(32)21-28(35-36(6,7)30(3,4)5)27(24)19-16-23-14-17-25(31)18-15-23/h8,10,14-19,22,24,27-28H,9,11-13,20-21H2,1-7H3/b10-8-,19-16+/t24-,27+,28+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate has a molecular weight of 516.77 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1S,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxocyclohexyl]hept-5-enoate is sourced from PubChem (CID 132537004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).