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

C29H51NO7Si2 — CID 134877439

IUPACbenzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-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](O[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H51NO7Si2/c1-27(2,3)38(10,11)36-23-21-22(35-29(7,8)34-21)25(37-39(12,13)28(4,5)6)30(24(23)32-9)26(31)33-19-20-17-15-14-16-18-20/h14-18,21-25H,19H2,1-13H3/t21-,22+,23+,24?,25+/m0/s1
InChIKeyIKNQHZFFADGBSB-WUCMLYBJSA-N
MW581.90 g/mol
LogP6.87
Rot. Bonds7

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

benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 134877439) has the molecular formula C29H51NO7Si2 and a molecular weight of 581.90 g/mol. Its IUPAC name is benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
PubChem CID134877439
Molecular FormulaC29H51NO7Si2
Molecular Weight581.90 g/mol
Exact Mass581.32
IUPAC Namebenzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-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](O[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H51NO7Si2/c1-27(2,3)38(10,11)36-23-21-22(35-29(7,8)34-21)25(37-39(12,13)28(4,5)6)30(24(23)32-9)26(31)33-19-20-17-15-14-16-18-20/h14-18,21-25H,19H2,1-13H3/t21-,22+,23+,24?,25+/m0/s1
InChIKeyIKNQHZFFADGBSB-WUCMLYBJSA-N
XLogP6.87
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.90
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
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
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
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 (3aS,7R,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134881133
benzyl (3aR,4R,6R,7S,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134923928
tert-butyl (2R,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134962764

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-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 (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 134877439) is benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-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 (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-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 (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-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](O[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is IKNQHZFFADGBSB-WUCMLYBJSA-N. The full InChI is InChI=1S/C29H51NO7Si2/c1-27(2,3)38(10,11)36-23-21-22(35-29(7,8)34-21)25(37-39(12,13)28(4,5)6)30(24(23)32-9)26(31)33-19-20-17-15-14-16-18-20/h14-18,21-25H,19H2,1-13H3/t21-,22+,23+,24?,25+/m0/s1.
What are the key properties of benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?
benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-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 581.90 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4R,7R,7aS)-4,7-bis[[tert-butyl(dimethyl)silyl]oxy]-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 134877439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).