benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C24H39NO7Si — CID 10885330

IUPACbenzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCOC1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H39NO7Si/c1-23(2,3)33(7,8)32-20-19-18(30-24(4,5)31-19)17(14-26)25(21(20)28-6)22(27)29-15-16-12-10-9-11-13-16/h9-13,17-21,26H,14-15H2,1-8H3/t17-,18+,19+,20-,21?/m1/s1
InChIKeyZDRQSTXVHQJWRT-IRWSCCLFSA-N
MW481.66 g/mol
LogP3.88
Rot. Bonds6

About benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 10885330) has the molecular formula C24H39NO7Si and a molecular weight of 481.66 g/mol. Its IUPAC name is benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID10885330
Molecular FormulaC24H39NO7Si
Molecular Weight481.66 g/mol
Exact Mass481.25
IUPAC Namebenzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCOC1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H39NO7Si/c1-23(2,3)33(7,8)32-20-19-18(30-24(4,5)31-19)17(14-26)25(21(20)28-6)22(27)29-15-16-12-10-9-11-13-16/h9-13,17-21,26H,14-15H2,1-8H3/t17-,18+,19+,20-,21?/m1/s1
InChIKeyZDRQSTXVHQJWRT-IRWSCCLFSA-N
XLogP3.88
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

benzyl (3aS,7aS)-2-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-6-carboxylate
CID 71305589
(5R,6S,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172446212
(5R,6R,7S,8R,8aR)-6-fluoro-5,8-dihydroxy-7-phenylmethoxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 172462656
(2S,4R)-1-Benzyloxycarbonyl-2-hydroxymethyl-4-t-butyldimethylsilyloxypyrrolidine
CID 15671482
benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 11174657
2-trimethylsilylethyl (1R,2R,3'S,4S,5'R,6R,8S,10S)-3',5',10-trimethyl-8-(phenylmethoxymethyl)spiro[3,7,12-trioxatricyclo[6.3.1.02,6]dodecane-4,2'-piperidine]-1'-carboxylate
CID 15940874
(1R,2R,6S,9R,11R)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-11-(phenylmethoxymethyl)-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecan-4-one
CID 24767489
tert-butyl (3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 25105115
[(3aR,4R,6R,7S,7aR)-3-acetyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-7-yl] prop-2-enyl carbonate
CID 101766489
(2S,5R,6S)-N-(Benzyloxycarbonyl)-2-[(4S,5S)-4,5-epoxy-6-hydroxyhexyl]-6-methyl-5-(triisopropylsiloxy)piperidine
CID 132427745
benzyl (3aS,5R,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 134831444
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-prop-2-enylpyrrolidine-1-carboxylate
CID 134831445

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 10885330) is benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is COC1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H](CO)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is ZDRQSTXVHQJWRT-IRWSCCLFSA-N. The full InChI is InChI=1S/C24H39NO7Si/c1-23(2,3)33(7,8)32-20-19-18(30-24(4,5)31-19)17(14-26)25(21(20)28-6)22(27)29-15-16-12-10-9-11-13-16/h9-13,17-21,26H,14-15H2,1-8H3/t17-,18+,19+,20-,21?/m1/s1.
What are the key properties of benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 481.66 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,4R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 10885330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).