[(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid

C20H36F2N2O5SSi — CID 67982299

IUPAC[(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1=N[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](C(F)F)O[C@]2(C(C)(C)C)S1
InChIInChI=1S/C20H36F2N2O5SSi/c1-10-24(17(26)27)16-23-14-12(29-31(8,9)19(5,6)7)11(25)13(15(21)22)28-20(14,30-16)18(2,3)4/h11-15,25H,10H2,1-9H3,(H,26,27)/t11-,12+,13+,14-,20+/m1/s1
InChIKeyNJYZZPBBVCAMIC-LXXZJREESA-N
MW482.67 g/mol
LogP4.62
Rot. Bonds4

About [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid

[(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (PubChem CID 67982299) has the molecular formula C20H36F2N2O5SSi and a molecular weight of 482.67 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
PubChem CID67982299
Molecular FormulaC20H36F2N2O5SSi
Molecular Weight482.67 g/mol
Exact Mass482.21
IUPAC Name[(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)C1=N[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](C(F)F)O[C@]2(C(C)(C)C)S1
InChIInChI=1S/C20H36F2N2O5SSi/c1-10-24(17(26)27)16-23-14-12(29-31(8,9)19(5,6)7)11(25)13(15(21)22)28-20(14,30-16)18(2,3)4/h11-15,25H,10H2,1-9H3,(H,26,27)/t11-,12+,13+,14-,20+/m1/s1
InChIKeyNJYZZPBBVCAMIC-LXXZJREESA-N
XLogP4.62
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid with MolForge

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Related Compounds

tert-butyl N-[(3aR,5S,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 67981942
[(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-prop-2-enylcarbamic acid
CID 89239698
[(3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-tert-butylcarbamic acid
CID 118669909
(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 102036233
(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 125034530
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)cyclohexane-1,4-diol
CID 11761328
tert-butyl-[(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]carbamic acid
CID 67130699
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
methyl (4S,5S,6S,7R)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 100978937
methyl (4R,5R,6R,7S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 100978938

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The IUPAC name of [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid (CID 67982299) is [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The canonical SMILES for [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is CCN(C(=O)O)C1=N[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H](C(F)F)O[C@]2(C(C)(C)C)S1.
What is the InChIKey of [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
The InChIKey is NJYZZPBBVCAMIC-LXXZJREESA-N. The full InChI is InChI=1S/C20H36F2N2O5SSi/c1-10-24(17(26)27)16-23-14-12(29-31(8,9)19(5,6)7)11(25)13(15(21)22)28-20(14,30-16)18(2,3)4/h11-15,25H,10H2,1-9H3,(H,26,27)/t11-,12+,13+,14-,20+/m1/s1.
What are the key properties of [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid?
[(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid has a molecular weight of 482.67 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7R,7aR)-3a-tert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-5-(difluoromethyl)-6-hydroxy-5,6,7,7a-tetrahydropyrano[3,2-d][1,3]thiazol-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 67982299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).