(2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol

C17H38O5Si — CID 53235979

IUPAC(2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol
SMILESCOCO[C@H](C)C[C@@H](C[C@H](O)[C@H](C)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H38O5Si/c1-13(11-18)16(19)10-15(9-14(2)21-12-20-6)22-23(7,8)17(3,4)5/h13-16,18-19H,9-12H2,1-8H3/t13-,14-,15+,16+/m1/s1
InChIKeyQHMIMGLLWMOFKX-WCVJEAGWSA-N
MW350.57 g/mol
LogP3.16
Rot. Bonds11

About (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol

(2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol (PubChem CID 53235979) has the molecular formula C17H38O5Si and a molecular weight of 350.57 g/mol. Its IUPAC name is (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol.

Molecular Properties

Compound Name(2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol
PubChem CID53235979
Molecular FormulaC17H38O5Si
Molecular Weight350.57 g/mol
Exact Mass350.25
IUPAC Name(2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol
SMILESCOCO[C@H](C)C[C@@H](C[C@H](O)[C@H](C)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H38O5Si/c1-13(11-18)16(19)10-15(9-14(2)21-12-20-6)22-23(7,8)17(3,4)5/h13-16,18-19H,9-12H2,1-8H3/t13-,14-,15+,16+/m1/s1
InChIKeyQHMIMGLLWMOFKX-WCVJEAGWSA-N
XLogP3.16
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.57
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S,6S)-2,6-bis(methoxymethoxy)non-8-en-4-yl]oxy-tert-butyl-dimethylsilane
CID 56946984
(2S,3S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-(methoxymethoxy)butan-2-ol
CID 101252863
(2R)-2-(methoxymethoxy)propan-1-ol
CID 10975472
(2S,3R,4S,5S,6S,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 11474668
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(methoxymethoxy)hexanal
CID 11611502
tert-butyl-[(2S,3R)-3-(methoxymethoxy)pent-4-en-2-yl]oxy-dimethylsilane
CID 10978227
(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-ol
CID 15280451
3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 554645
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
(3R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylheptan-3-ol
CID 58012730
(2R)-2-[tert-butyl(dimethyl)silyl]oxyhex-5-yn-1-ol
CID 121013901
ethyl (E)-4-[(2S,4S,6S)-6-[(E,4S,6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-4,8-bis(methoxymethoxy)non-1-enyl]-2-methyl-1,3-dioxan-4-yl]-3-methylbut-2-enoate
CID 56946978

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol?
The IUPAC name of (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol (CID 53235979) is (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol.
What is the SMILES notation for (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol?
The canonical SMILES for (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol is COCO[C@H](C)C[C@@H](C[C@H](O)[C@H](C)CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol?
The InChIKey is QHMIMGLLWMOFKX-WCVJEAGWSA-N. The full InChI is InChI=1S/C17H38O5Si/c1-13(11-18)16(19)10-15(9-14(2)21-12-20-6)22-23(7,8)17(3,4)5/h13-16,18-19H,9-12H2,1-8H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol?
(2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol has a molecular weight of 350.57 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethoxy)-2-methyloctane-1,3-diol is sourced from PubChem (CID 53235979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).