(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol

C27H54O2Si — CID 10928304

IUPAC(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol
SMILESCCCCCCCCCCCCCCCC[C@]1(O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H54O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(28)23-21-25(24-27)29-30(5,6)26(2,3)4/h21,23,25,28H,7-20,22,24H2,1-6H3/t25-,27+/m1/s1
InChIKeyYMCUBAXLKISYCK-VPUSJEBWSA-N
MW438.81 g/mol
LogP8.94
Rot. Bonds17

About (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol

(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol (PubChem CID 10928304) has the molecular formula C27H54O2Si and a molecular weight of 438.81 g/mol. Its IUPAC name is (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol
PubChem CID10928304
Molecular FormulaC27H54O2Si
Molecular Weight438.81 g/mol
Exact Mass438.39
IUPAC Name(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol
SMILESCCCCCCCCCCCCCCCC[C@]1(O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H54O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(28)23-21-25(24-27)29-30(5,6)26(2,3)4/h21,23,25,28H,7-20,22,24H2,1-6H3/t25-,27+/m1/s1
InChIKeyYMCUBAXLKISYCK-VPUSJEBWSA-N
XLogP8.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol?
The IUPAC name of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol (CID 10928304) is (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol.
What is the SMILES notation for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol?
The canonical SMILES for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol is CCCCCCCCCCCCCCCC[C@]1(O)C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol?
The InChIKey is YMCUBAXLKISYCK-VPUSJEBWSA-N. The full InChI is InChI=1S/C27H54O2Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(28)23-21-25(24-27)29-30(5,6)26(2,3)4/h21,23,25,28H,7-20,22,24H2,1-6H3/t25-,27+/m1/s1.
What are the key properties of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol?
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol has a molecular weight of 438.81 g/mol, XLogP of 8.94, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecylcyclopent-2-en-1-ol is sourced from PubChem (CID 10928304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).