(1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol

C33H58O2SSi — CID 11813597

IUPAC(1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol
SMILESCCCCCCCCCCCCCCCC[C@]1(O)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1Sc1ccccc1
InChIInChI=1S/C33H58O2SSi/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-33(34)28-29(35-37(5,6)32(2,3)4)27-31(33)36-30-24-21-20-22-25-30/h20-22,24-25,27,31,34H,7-19,23,26,28H2,1-6H3/t31-,33-/m0/s1
InChIKeyZXRYDLJTNCOSSW-WEZIJMHWSA-N
MW546.98 g/mol
LogP11.06
Rot. Bonds19

About (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol

(1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol (PubChem CID 11813597) has the molecular formula C33H58O2SSi and a molecular weight of 546.98 g/mol. Its IUPAC name is (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol
PubChem CID11813597
Molecular FormulaC33H58O2SSi
Molecular Weight546.98 g/mol
Exact Mass546.39
IUPAC Name(1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol
SMILESCCCCCCCCCCCCCCCC[C@]1(O)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1Sc1ccccc1
InChIInChI=1S/C33H58O2SSi/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-33(34)28-29(35-37(5,6)32(2,3)4)27-31(33)36-30-24-21-20-22-25-30/h20-22,24-25,27,31,34H,7-19,23,26,28H2,1-6H3/t31-,33-/m0/s1
InChIKeyZXRYDLJTNCOSSW-WEZIJMHWSA-N
XLogP11.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-(4,4-difluoro-3-propylcyclopenten-1-yl)oxy-dimethylsilane
CID 122389927
1-amino-2-hexyl-1,3-dihydroinden-2-ol
CID 118588844
(1-octylcyclopropyl)sulfanylbenzene
CID 12950451
(3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methyl-5-pentadecyloxolan-2-one
CID 50915521
tert-butyl-[(Z)-1-butyltellanyl-2-phenylsulfanylethenoxy]-dimethylsilane
CID 10321508
trans-(1S,2S)-1-butyl-2-phenylcyclopropan-1-ol
CID 101173351
tert-butyl-dimethyl-[[(2S,5R)-5-phenylsulfanyloxolan-2-yl]methoxy]silane
CID 102383882
tert-butyl-[(4R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-4-yl]oxy-dimethylsilane
CID 135022444
(3S)-1-benzyl-5-butyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypyrrolidin-2-one
CID 101212293
dimethyl-(1-octylcyclobut-2-en-1-yl)-phenylsilane
CID 101095440
(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine
CID 11282480
5-butyl-5-ethyl-4-phenylsulfanyloxolan-2-one
CID 13056778

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol?
The IUPAC name of (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol (CID 11813597) is (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol.
What is the SMILES notation for (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol?
The canonical SMILES for (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol is CCCCCCCCCCCCCCCC[C@]1(O)CC(O[Si](C)(C)C(C)(C)C)=C[C@@H]1Sc1ccccc1.
What is the InChIKey of (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol?
The InChIKey is ZXRYDLJTNCOSSW-WEZIJMHWSA-N. The full InChI is InChI=1S/C33H58O2SSi/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-33(34)28-29(35-37(5,6)32(2,3)4)27-31(33)36-30-24-21-20-22-25-30/h20-22,24-25,27,31,34H,7-19,23,26,28H2,1-6H3/t31-,33-/m0/s1.
What are the key properties of (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol?
(1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol has a molecular weight of 546.98 g/mol, XLogP of 11.06, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecyl-2-phenylsulfanylcyclopent-3-en-1-ol is sourced from PubChem (CID 11813597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).