(2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol

C23H50O6Si — CID 155935155

IUPAC(2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol
SMILESCOCO[C@H](CO)CCCCCCCC[C@H](OCOC)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H50O6Si/c1-20(29-30(7,8)23(2,3)4)22(28-19-26-6)16-14-12-10-9-11-13-15-21(17-24)27-18-25-5/h20-22,24H,9-19H2,1-8H3/t20-,21+,22+/m1/s1
InChIKeyJTHMDQJSEQZNEE-FSSWDIPSSA-N
MW450.73 g/mol
LogP5.49
Rot. Bonds19

About (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol

(2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol (PubChem CID 155935155) has the molecular formula C23H50O6Si and a molecular weight of 450.73 g/mol. Its IUPAC name is (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol.

Molecular Properties

Compound Name(2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol
PubChem CID155935155
Molecular FormulaC23H50O6Si
Molecular Weight450.73 g/mol
Exact Mass450.34
IUPAC Name(2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol
SMILESCOCO[C@H](CO)CCCCCCCC[C@H](OCOC)[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H50O6Si/c1-20(29-30(7,8)23(2,3)4)22(28-19-26-6)16-14-12-10-9-11-13-15-21(17-24)27-18-25-5/h20-22,24H,9-19H2,1-8H3/t20-,21+,22+/m1/s1
InChIKeyJTHMDQJSEQZNEE-FSSWDIPSSA-N
XLogP5.49
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 55.49
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[2-(3,3,3-Trifluoropropoxy)ethoxy]ethoxymethoxy]ethoxy]-13-trimethoxysilyltridecan-2-ol
CID 172144287
(4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-ol
CID 25022950
(1R)-1-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 44515761
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)undecan-1-ol
CID 57326346
(2R,4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)octan-2-ol
CID 101928703
(2S,3S)-2-(tetrahydro-2H-pyran-2-yloxy)-3-(triisopropylsiloxy)decanol
CID 132427758
(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-5-methylnonane-1,2-diol
CID 135016309
[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 135021412
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)nonan-1-ol
CID 138967167
[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 138967740
(4S,5R)-5-(2-trimethylsilylethoxymethoxy)octan-4-ol;(4R,5R)-5-(2-trimethylsilylethoxymethoxy)octan-4-ol
CID 145927333
tert-butyl-[(2R,3S)-3-(methoxymethoxy)undecan-2-yl]oxy-dimethylsilane
CID 155935152

Frequently Asked Questions

What is the IUPAC name of (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol?
The IUPAC name of (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol (CID 155935155) is (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol.
What is the SMILES notation for (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol?
The canonical SMILES for (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol is COCO[C@H](CO)CCCCCCCC[C@H](OCOC)[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol?
The InChIKey is JTHMDQJSEQZNEE-FSSWDIPSSA-N. The full InChI is InChI=1S/C23H50O6Si/c1-20(29-30(7,8)23(2,3)4)22(28-19-26-6)16-14-12-10-9-11-13-15-21(17-24)27-18-25-5/h20-22,24H,9-19H2,1-8H3/t20-,21+,22+/m1/s1.
What are the key properties of (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol?
(2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol has a molecular weight of 450.73 g/mol, XLogP of 5.49, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S,12R)-12-[tert-butyl(dimethyl)silyl]oxy-2,11-bis(methoxymethoxy)tridecan-1-ol is sourced from PubChem (CID 155935155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).