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

C28H49NO6Si2 — CID 134831444

IUPACbenzyl (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
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C28H49NO6Si2/c1-26(2,3)36(9,10)32-19-21-22(35-37(11,12)27(4,5)6)23-24(34-28(7,8)33-23)29(21)25(30)31-18-20-16-14-13-15-17-20/h13-17,21-24H,18-19H2,1-12H3/t21-,22-,23+,24+/m1/s1
InChIKeyZBCFAXLFDBIWSZ-LWSSLDFYSA-N
MW551.87 g/mol
LogP6.90
Rot. Bonds7

About 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

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 (PubChem CID 134831444) has the molecular formula C28H49NO6Si2 and a molecular weight of 551.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID134831444
Molecular FormulaC28H49NO6Si2
Molecular Weight551.87 g/mol
Exact Mass551.31
IUPAC Namebenzyl (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
SMILESCC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C28H49NO6Si2/c1-26(2,3)36(9,10)32-19-21-22(35-37(11,12)27(4,5)6)23-24(34-28(7,8)33-23)29(21)25(30)31-18-20-16-14-13-15-17-20/h13-17,21-24H,18-19H2,1-12H3/t21-,22-,23+,24+/m1/s1
InChIKeyZBCFAXLFDBIWSZ-LWSSLDFYSA-N
XLogP6.90
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.87
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11632199
tert-butyl (4R)-4-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11953595
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
(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
(1R,7aS)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 101550877
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
tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833501
benzyl (2R,3S,4R)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 134841306
benzyl (3aS,6S,6aS)-2,2-diethyl-6-(2-hydroxyethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
CID 134847757
benzyl (3aS,6S,6aS)-2,2-diethyl-6-tetradecyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
CID 134847759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is ZBCFAXLFDBIWSZ-LWSSLDFYSA-N. The full InChI is InChI=1S/C28H49NO6Si2/c1-26(2,3)36(9,10)32-19-21-22(35-37(11,12)27(4,5)6)23-24(34-28(7,8)33-23)29(21)25(30)31-18-20-16-14-13-15-17-20/h13-17,21-24H,18-19H2,1-12H3/t21-,22-,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.87 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134831444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).