diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate

C27H41NO7Si — CID 102498155

IUPACdiethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2c3cc4c(cc3CCN21)OCO4
InChIInChI=1S/C27H41NO7Si/c1-9-31-24(29)27(25(30)32-10-2)17(3)20(15-35-36(7,8)26(4,5)6)23-19-14-22-21(33-16-34-22)13-18(19)11-12-28(23)27/h13-14,17,20,23H,9-12,15-16H2,1-8H3/t17-,20-,23-/m1/s1
InChIKeyZOTKWROTPGCPLX-HCLVMJGWSA-N
MW519.71 g/mol
LogP4.47
Rot. Bonds7

About diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate

diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate (PubChem CID 102498155) has the molecular formula C27H41NO7Si and a molecular weight of 519.71 g/mol. Its IUPAC name is diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate
PubChem CID102498155
Molecular FormulaC27H41NO7Si
Molecular Weight519.71 g/mol
Exact Mass519.27
IUPAC Namediethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2c3cc4c(cc3CCN21)OCO4
InChIInChI=1S/C27H41NO7Si/c1-9-31-24(29)27(25(30)32-10-2)17(3)20(15-35-36(7,8)26(4,5)6)23-19-14-22-21(33-16-34-22)13-18(19)11-12-28(23)27/h13-14,17,20,23H,9-12,15-16H2,1-8H3/t17-,20-,23-/m1/s1
InChIKeyZOTKWROTPGCPLX-HCLVMJGWSA-N
XLogP4.47
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

diethyl 5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene-21,21-dicarboxylate
CID 122203040
diethyl (3R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[(E)-prop-1-enyl]-1-prop-2-ynylpyrrolidine-2,2-dicarboxylate
CID 46210968
ethyl 2-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)acetate
CID 146232024
diethyl (1R,15S,19R)-13-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-18,18-dicarboxylate
CID 71489192
ethyl 4-[(5-bromo-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methyl]benzoate
CID 141294442
ethyl 2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-21-yl)propanoate
CID 70306345
ethyl 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 102479776
ethyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 167494824
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91568304
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
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1-O-ethyl 2-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] oxalate
CID 90674459

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate (CID 102498155) is diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]2c3cc4c(cc3CCN21)OCO4.
What is the InChIKey of diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate?
The InChIKey is ZOTKWROTPGCPLX-HCLVMJGWSA-N. The full InChI is InChI=1S/C27H41NO7Si/c1-9-31-24(29)27(25(30)32-10-2)17(3)20(15-35-36(7,8)26(4,5)6)23-19-14-22-21(33-16-34-22)13-18(19)11-12-28(23)27/h13-14,17,20,23H,9-12,15-16H2,1-8H3/t17-,20-,23-/m1/s1.
What are the key properties of diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate?
diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate has a molecular weight of 519.71 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2R,11bS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-2,5,6,11b-tetrahydro-1H-[1,3]benzodioxolo[5,6-g]indolizine-3,3-dicarboxylate is sourced from PubChem (CID 102498155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).