(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol

C17H38O4Si — CID 90954656

IUPAC(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol
SMILESCC(CO)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCO
InChIInChI=1S/C17H38O4Si/c1-12(9-10-18)16(14(3)15(20)13(2)11-19)21-22(7,8)17(4,5)6/h12-16,18-20H,9-11H2,1-8H3/t12-,13?,14+,15-,16+/m0/s1
InChIKeyUJZDSRIGCRJIPF-KHEOEIQESA-N
MW334.57 g/mol
LogP3.02
Rot. Bonds9

About (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol

(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol (PubChem CID 90954656) has the molecular formula C17H38O4Si and a molecular weight of 334.57 g/mol. Its IUPAC name is (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol
PubChem CID90954656
Molecular FormulaC17H38O4Si
Molecular Weight334.57 g/mol
Exact Mass334.25
IUPAC Name(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol
SMILESCC(CO)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCO
InChIInChI=1S/C17H38O4Si/c1-12(9-10-18)16(14(3)15(20)13(2)11-19)21-22(7,8)17(4,5)6/h12-16,18-20H,9-11H2,1-8H3/t12-,13?,14+,15-,16+/m0/s1
InChIKeyUJZDSRIGCRJIPF-KHEOEIQESA-N
XLogP3.02
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol with MolForge

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Related Compounds

(2S,3S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhept-6-ene-1,3-diol
CID 139994433
(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyloct-6-ene-1,5-diol
CID 91516629
3-[tert-butyl(dimethyl)silyl]oxybutan-1-ol
CID 554645
(E,4R,5R,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-ene-1,5-diol
CID 11728066
(4R,5S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,8-trimethyldec-2-yn-5-ol
CID 25107660
(3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-3-triethylsilyloxydec-9-en-1-ol
CID 52912234
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one
CID 11067932
(2S,3R,4S,6S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylnonane-1,3-diol
CID 54768092
(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
CID 10904310
(3R)-3-[tert-butyl(dimethyl)silyl]oxypentan-1-ol
CID 10900101
1-[tert-butyl(dimethyl)silyl]oxyethanol
CID 22038232
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhex-5-en-1-ol
CID 10515260

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol?
The IUPAC name of (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol (CID 90954656) is (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol.
What is the SMILES notation for (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol?
The canonical SMILES for (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol is CC(CO)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCO.
What is the InChIKey of (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol?
The InChIKey is UJZDSRIGCRJIPF-KHEOEIQESA-N. The full InChI is InChI=1S/C17H38O4Si/c1-12(9-10-18)16(14(3)15(20)13(2)11-19)21-22(7,8)17(4,5)6/h12-16,18-20H,9-11H2,1-8H3/t12-,13?,14+,15-,16+/m0/s1.
What are the key properties of (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol?
(3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol has a molecular weight of 334.57 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyloctane-1,3,8-triol is sourced from PubChem (CID 90954656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).