(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C21H39NO7SSi — CID 10600704

IUPAC(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOC(C)(OC)c1ncc([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CO[Si](C)(C)C(C)(C)C)s1
InChIInChI=1S/C21H39NO7SSi/c1-19(2,3)31(9,10)27-12-13(23)16-17(29-20(4,5)28-16)15(24)14-11-22-18(30-14)21(6,25-7)26-8/h11,13,15-17,23-24H,12H2,1-10H3/t13-,15-,16-,17+/m1/s1
InChIKeyVAXYWVHVDYSIMO-DZUCGIPZSA-N
MW477.70 g/mol
LogP3.54
Rot. Bonds9

About (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 10600704) has the molecular formula C21H39NO7SSi and a molecular weight of 477.70 g/mol. Its IUPAC name is (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID10600704
Molecular FormulaC21H39NO7SSi
Molecular Weight477.70 g/mol
Exact Mass477.22
IUPAC Name(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCOC(C)(OC)c1ncc([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CO[Si](C)(C)C(C)(C)C)s1
InChIInChI=1S/C21H39NO7SSi/c1-19(2,3)31(9,10)27-12-13(23)16-17(29-20(4,5)28-16)15(24)14-11-22-18(30-14)21(6,25-7)26-8/h11,13,15-17,23-24H,12H2,1-10H3/t13-,15-,16-,17+/m1/s1
InChIKeyVAXYWVHVDYSIMO-DZUCGIPZSA-N
XLogP3.54
TPSA99.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[hydroxy-(4-methoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 11774280
2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 72993760
(Z)-3-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10759008
(4S,5S)-N-benzyl-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide
CID 101096885
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
(1R)-1-[(4R,5S)-5-[(2S)-1-benzyl-3,6-dihydro-2H-pyridin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(dimethyl)silyl]oxyethanol
CID 71613137
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
1-[5-(1-hydroxy-2-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
CID 18740051
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(S)-hydroxy(1H-indol-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 101088372
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(E)-2-(4,5-dichloro-2-nitrophenyl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 10973034
(2S,5R)-4-(benzenesulfonyl)-2,5-bis[(4S,5S)-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hexan-3-ol
CID 10898068
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 11115356

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 10600704) is (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is COC(C)(OC)c1ncc([C@@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CO[Si](C)(C)C(C)(C)C)s1.
What is the InChIKey of (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is VAXYWVHVDYSIMO-DZUCGIPZSA-N. The full InChI is InChI=1S/C21H39NO7SSi/c1-19(2,3)31(9,10)27-12-13(23)16-17(29-20(4,5)28-16)15(24)14-11-22-18(30-14)21(6,25-7)26-8/h11,13,15-17,23-24H,12H2,1-10H3/t13-,15-,16-,17+/m1/s1.
What are the key properties of (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 477.70 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-[(S)-[2-(1,1-dimethoxyethyl)-1,3-thiazol-5-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 10600704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).