[(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate

C41H62Cl3NO7Si — CID 59627889

IUPAC[(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate
SMILESC=C[C@@H]1CC(c2ccc(C)cn2)=C(C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)CCCC(=C)C
InChIInChI=1S/C41H62Cl3NO7Si/c1-15-30-21-31(32-20-19-26(4)23-45-32)28(6)36(30)50-34(46)22-33(52-53(13,14)39(8,9)10)40(11,12)37(47)29(7)35(27(5)18-16-17-25(2)3)51-38(48)49-24-41(42,43)44/h15,19-20,23,27,29-30,33,35-36H,1-2,16-18,21-22,24H2,3-14H3/t27-,29+,30+,33-,35-,36+/m0/s1
InChIKeyKFDJMJAVHPMRQU-IYIUDWGVSA-N
MW815.39 g/mol
LogP11.57
Rot. Bonds18

About [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate

[(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate (PubChem CID 59627889) has the molecular formula C41H62Cl3NO7Si and a molecular weight of 815.39 g/mol. Its IUPAC name is [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate.

Molecular Properties

Compound Name[(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate
PubChem CID59627889
Molecular FormulaC41H62Cl3NO7Si
Molecular Weight815.39 g/mol
Exact Mass813.34
IUPAC Name[(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate
SMILESC=C[C@@H]1CC(c2ccc(C)cn2)=C(C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)CCCC(=C)C
InChIInChI=1S/C41H62Cl3NO7Si/c1-15-30-21-31(32-20-19-26(4)23-45-32)28(6)36(30)50-34(46)22-33(52-53(13,14)39(8,9)10)40(11,12)37(47)29(7)35(27(5)18-16-17-25(2)3)51-38(48)49-24-41(42,43)44/h15,19-20,23,27,29-30,33,35-36H,1-2,16-18,21-22,24H2,3-14H3/t27-,29+,30+,33-,35-,36+/m0/s1
InChIKeyKFDJMJAVHPMRQU-IYIUDWGVSA-N
XLogP11.57
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.39
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate?
The IUPAC name of [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate (CID 59627889) is [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate.
What is the SMILES notation for [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate?
The canonical SMILES for [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate is C=C[C@@H]1CC(c2ccc(C)cn2)=C(C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)CCCC(=C)C.
What is the InChIKey of [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate?
The InChIKey is KFDJMJAVHPMRQU-IYIUDWGVSA-N. The full InChI is InChI=1S/C41H62Cl3NO7Si/c1-15-30-21-31(32-20-19-26(4)23-45-32)28(6)36(30)50-34(46)22-33(52-53(13,14)39(8,9)10)40(11,12)37(47)29(7)35(27(5)18-16-17-25(2)3)51-38(48)49-24-41(42,43)44/h15,19-20,23,27,29-30,33,35-36H,1-2,16-18,21-22,24H2,3-14H3/t27-,29+,30+,33-,35-,36+/m0/s1.
What are the key properties of [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate?
[(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate has a molecular weight of 815.39 g/mol, XLogP of 11.57, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-ethenyl-2-methyl-3-(5-methyl-2-pyridinyl)cyclopent-2-en-1-yl] (3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoate is sourced from PubChem (CID 59627889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).