[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate

C30H59NO6SSi — CID 46855805

IUPAC[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate
SMILESCCCCCC(/C=C/[C@@H]1[C@H](COS(C)(=O)=O)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C30H59NO6SSi/c1-12-13-14-16-23(36-31-29(5,6)19-15-20-30(31,7)8)17-18-24-25(22-35-38(9,33)34)26(32)21-27(24)37-39(10,11)28(2,3)4/h17-18,23-27,32H,12-16,19-22H2,1-11H3/b18-17+/t23?,24-,25+,26+,27-/m1/s1
InChIKeyIEDUOUKSCNULHM-MMASTIIDSA-N
MW589.96 g/mol
LogP6.83
Rot. Bonds13

About [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate

[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate (PubChem CID 46855805) has the molecular formula C30H59NO6SSi and a molecular weight of 589.96 g/mol. Its IUPAC name is [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate
PubChem CID46855805
Molecular FormulaC30H59NO6SSi
Molecular Weight589.96 g/mol
Exact Mass589.38
IUPAC Name[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate
SMILESCCCCCC(/C=C/[C@@H]1[C@H](COS(C)(=O)=O)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C30H59NO6SSi/c1-12-13-14-16-23(36-31-29(5,6)19-15-20-30(31,7)8)17-18-24-25(22-35-38(9,33)34)26(32)21-27(24)37-39(10,11)28(2,3)4/h17-18,23-27,32H,12-16,19-22H2,1-11H3/b18-17+/t23?,24-,25+,26+,27-/m1/s1
InChIKeyIEDUOUKSCNULHM-MMASTIIDSA-N
XLogP6.83
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.96
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate?
The IUPAC name of [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate (CID 46855805) is [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate.
What is the SMILES notation for [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate?
The canonical SMILES for [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate is CCCCCC(/C=C/[C@@H]1[C@H](COS(C)(=O)=O)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)ON1C(C)(C)CCCC1(C)C.
What is the InChIKey of [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate?
The InChIKey is IEDUOUKSCNULHM-MMASTIIDSA-N. The full InChI is InChI=1S/C30H59NO6SSi/c1-12-13-14-16-23(36-31-29(5,6)19-15-20-30(31,7)8)17-18-24-25(22-35-38(9,33)34)26(32)21-27(24)37-39(10,11)28(2,3)4/h17-18,23-27,32H,12-16,19-22H2,1-11H3/b18-17+/t23?,24-,25+,26+,27-/m1/s1.
What are the key properties of [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate?
[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate has a molecular weight of 589.96 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentyl]methyl methanesulfonate is sourced from PubChem (CID 46855805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).