benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C25H41NO7Si — CID 11518881

IUPACbenzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCOCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CN(C(=O)OCc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H41NO7Si/c1-24(2,3)34(7,8)31-16-19-21(30-17-28-6)22-20(32-25(4,5)33-22)14-26(19)23(27)29-15-18-12-10-9-11-13-18/h9-13,19-22H,14-17H2,1-8H3/t19-,20-,21-,22-/m1/s1
InChIKeyFWHOQQMCVSEARM-GXRSIYKFSA-N
MW495.69 g/mol
LogP4.54
Rot. Bonds8

About benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 11518881) has the molecular formula C25H41NO7Si and a molecular weight of 495.69 g/mol. Its IUPAC name is benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID11518881
Molecular FormulaC25H41NO7Si
Molecular Weight495.69 g/mol
Exact Mass495.27
IUPAC Namebenzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
SMILESCOCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CN(C(=O)OCc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H41NO7Si/c1-24(2,3)34(7,8)31-16-19-21(30-17-28-6)22-20(32-25(4,5)33-22)14-26(19)23(27)29-15-18-12-10-9-11-13-18/h9-13,19-22H,14-17H2,1-8H3/t19-,20-,21-,22-/m1/s1
InChIKeyFWHOQQMCVSEARM-GXRSIYKFSA-N
XLogP4.54
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-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

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CID 10895628
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CID 134934373
benzyl (3aS,7R,7aS)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 11722851
benzyl 7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 73073795
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CID 11352172
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CID 11953595
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,12S)-3-methyl-12-phenyl-5,8,11,13-tetraoxa-3-azatricyclo[7.4.0.02,6]tridecan-4-one
CID 16202483
(2R,3S,5S,6S,7R)-2-ethyl-6-phenylmethoxy-4,9-dioxa-1-azatricyclo[5.3.0.03,5]decan-10-one
CID 23730409
(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 (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 44179088
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CID 54598007

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 11518881) is benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-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 (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is COCO[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CN(C(=O)OCc2ccccc2)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is FWHOQQMCVSEARM-GXRSIYKFSA-N. The full InChI is InChI=1S/C25H41NO7Si/c1-24(2,3)34(7,8)31-16-19-21(30-17-28-6)22-20(32-25(4,5)33-22)14-26(19)23(27)29-15-18-12-10-9-11-13-18/h9-13,19-22H,14-17H2,1-8H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 495.69 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,6R,7R,7aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-(methoxymethoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 11518881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).