(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol

C26H56O3Si — CID 11362793

IUPAC(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol
SMILESCCCCCCCCCCCCCCCCOC[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-24-25(27)21-23-29-30(5,6)26(2,3)4/h25,27H,7-24H2,1-6H3/t25-/m0/s1
InChIKeyQFRLMKIXQCRXEJ-VWLOTQADSA-N
MW444.82 g/mol
LogP8.26
Rot. Bonds21

About (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol

(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol (PubChem CID 11362793) has the molecular formula C26H56O3Si and a molecular weight of 444.82 g/mol. Its IUPAC name is (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol.

Molecular Properties

Compound Name(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol
PubChem CID11362793
Molecular FormulaC26H56O3Si
Molecular Weight444.82 g/mol
Exact Mass444.40
IUPAC Name(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol
SMILESCCCCCCCCCCCCCCCCOC[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H56O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-24-25(27)21-23-29-30(5,6)26(2,3)4/h25,27H,7-24H2,1-6H3/t25-/m0/s1
InChIKeyQFRLMKIXQCRXEJ-VWLOTQADSA-N
XLogP8.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.82
LogP ≤ 58.26
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

2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]ethanol
CID 10706494
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methanol
CID 10890219
[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methanol
CID 11322576
(3S)-4-heptadecoxybutane-1,3-diol
CID 163105239
(R)-1-((tert-Butyldimethylsilyl)oxy)-3-(octadecyloxy)propan-2-ol
CID 10790085
(4R)-4-[tert-butyl(dimethyl)silyl]oxynonan-1-ol
CID 54576111
(2R,3R)-2-[2-tri(propan-2-yl)silyloxyethyl]oxolan-3-ol
CID 10613378
(2R,3S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}oxan-3-ol
CID 15785525
2-[2-Tri(propan-2-yl)silyloxyethyl]oxolan-3-ol
CID 21479745
12-[Tert-butyl(dimethyl)silyl]oxydodecan-2-ol
CID 90302960
[(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]methanol
CID 10093261
[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]methanol
CID 10093262

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol?
The IUPAC name of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol (CID 11362793) is (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol.
What is the SMILES notation for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol?
The canonical SMILES for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol is CCCCCCCCCCCCCCCCOC[C@@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol?
The InChIKey is QFRLMKIXQCRXEJ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H56O3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28-24-25(27)21-23-29-30(5,6)26(2,3)4/h25,27H,7-24H2,1-6H3/t25-/m0/s1.
What are the key properties of (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol?
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol has a molecular weight of 444.82 g/mol, XLogP of 8.26, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol is sourced from PubChem (CID 11362793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).