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

C33H63NO5Si — CID 102034626

IUPACtert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate
SMILESCCCCCC(/C=C/[C@@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C33H63NO5Si/c1-14-15-16-18-24(38-34-32(8,9)21-17-22-33(34,10)11)19-20-25-27(39-40(12,13)31(5,6)7)23-26(35)28(25)29(36)37-30(2,3)4/h19-20,24-28,35H,14-18,21-23H2,1-13H3/b20-19+/t24?,25-,26-,27+,28-/m0/s1
InChIKeySZERMEXQNIKBHJ-KINVQNJVSA-N
MW581.96 g/mol
LogP8.20
Rot. Bonds11

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

tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate (PubChem CID 102034626) has the molecular formula C33H63NO5Si and a molecular weight of 581.96 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate
PubChem CID102034626
Molecular FormulaC33H63NO5Si
Molecular Weight581.96 g/mol
Exact Mass581.45
IUPAC Nametert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate
SMILESCCCCCC(/C=C/[C@@H]1[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C)ON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C33H63NO5Si/c1-14-15-16-18-24(38-34-32(8,9)21-17-22-33(34,10)11)19-20-25-27(39-40(12,13)31(5,6)7)23-26(35)28(25)29(36)37-30(2,3)4/h19-20,24-28,35H,14-18,21-23H2,1-13H3/b20-19+/t24?,25-,26-,27+,28-/m0/s1
InChIKeySZERMEXQNIKBHJ-KINVQNJVSA-N
XLogP8.20
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.96
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(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
(Z)-7-[(1R,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 10507519
(3aR,5S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579303
[(3aS,5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methanol
CID 54218157
(E)-1-[(1R,2S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethenylcyclopentyl]oct-1-en-3-ol
CID 101200500
(E,3S)-1-[(1R,2S,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-hydroxyethyl)cyclopentyl]oct-1-en-3-ol
CID 101200510
(Z)-7-[(1S,2R,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 11527692
2-[(1S,4R,5R)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxycyclopent-2-en-1-yl]acetaldehyde
CID 11210810
[(E)-1-[5-(bromomethyl)-2-[tert-butyl(dimethyl)silyl]oxy-1,2,3,3a,6,6a-hexahydropentalen-1-yl]oct-1-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 14123689
(3S)-1-[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]oct-1-en-3-ol
CID 57110528
[1-[(1R,3R,5R,6R,8R)-8-[(E,3S)-3-acetyloxyoct-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-oxabicyclo[3.2.1]octan-3-yl]-5-methoxy-5-oxopentyl]-chloromercury
CID 135045944
(3aS,4S,5R,6aS)-5-[butyl(dimethyl)silyl]oxy-4-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 67820758

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate (CID 102034626) is tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate is CCCCCC(/C=C/[C@@H]1[C@H](C(=O)OC(C)(C)C)[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 tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is SZERMEXQNIKBHJ-KINVQNJVSA-N. The full InChI is InChI=1S/C33H63NO5Si/c1-14-15-16-18-24(38-34-32(8,9)21-17-22-33(34,10)11)19-20-25-27(39-40(12,13)31(5,6)7)23-26(35)28(25)29(36)37-30(2,3)4/h19-20,24-28,35H,14-18,21-23H2,1-13H3/b20-19+/t24?,25-,26-,27+,28-/m0/s1.
What are the key properties of tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate?
tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 581.96 g/mol, XLogP of 8.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-[(E)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxyoct-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 102034626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).