(1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol

C25H52O4Si — CID 134940964

IUPAC(1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol
SMILESCCCCCCCCCCCC[C@H]1O[C@@H]([C@@H](O)CO)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-23-24(29-30(5,6)25(2,3)4)19-18-22(28-23)21(27)20-26/h21-24,26-27H,7-20H2,1-6H3/t21-,22+,23+,24+/m0/s1
InChIKeyROROBLQMVYPIIA-OLKYXYMISA-N
MW444.77 g/mol
LogP6.59
Rot. Bonds15

About (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol

(1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol (PubChem CID 134940964) has the molecular formula C25H52O4Si and a molecular weight of 444.77 g/mol. Its IUPAC name is (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol
PubChem CID134940964
Molecular FormulaC25H52O4Si
Molecular Weight444.77 g/mol
Exact Mass444.36
IUPAC Name(1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol
SMILESCCCCCCCCCCCC[C@H]1O[C@@H]([C@@H](O)CO)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-23-24(29-30(5,6)25(2,3)4)19-18-22(28-23)21(27)20-26/h21-24,26-27H,7-20H2,1-6H3/t21-,22+,23+,24+/m0/s1
InChIKeyROROBLQMVYPIIA-OLKYXYMISA-N
XLogP6.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.77
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
3-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methoxy]propan-1-ol
CID 44438951
[(2S,3S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6-bis(hydroxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102377694
(R)-1-((tert-Butyldimethylsilyl)oxy)-3-(octadecyloxy)propan-2-ol
CID 10790085
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-1-hexadecoxybutan-2-ol
CID 11362793
[(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
(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyloxan-3-ol
CID 10492591
(2R,3S,7S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyloxepan-3-ol
CID 10661050
[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]methanol
CID 11292911
[(2R,3R)-3-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]oxiran-2-yl]methanol
CID 11811227
(2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]oxepan-3-ol
CID 12190829

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol (CID 134940964) is (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol is CCCCCCCCCCCC[C@H]1O[C@@H]([C@@H](O)CO)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol?
The InChIKey is ROROBLQMVYPIIA-OLKYXYMISA-N. The full InChI is InChI=1S/C25H52O4Si/c1-7-8-9-10-11-12-13-14-15-16-17-23-24(29-30(5,6)25(2,3)4)19-18-22(28-23)21(27)20-26/h21-24,26-27H,7-20H2,1-6H3/t21-,22+,23+,24+/m0/s1.
What are the key properties of (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol?
(1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol has a molecular weight of 444.77 g/mol, XLogP of 6.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-dodecyloxan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 134940964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).