methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate

C30H37N3O5Si — CID 162704189

IUPACmethyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H]23)n1
InChIInChI=1S/C30H37N3O5Si/c1-28(2,3)39(20-13-9-7-10-14-20,21-15-11-8-12-16-21)36-18-30-17-22(30)23(24-25(30)38-29(4,5)37-24)33-19-31-26(32-33)27(34)35-6/h7-16,19,22-25H,17-18H2,1-6H3/t22-,23-,24+,25+,30+/m1/s1
InChIKeyQBGHCLOEAKFCJM-FZDWJYANSA-N
MW547.73 g/mol
LogP3.72
Rot. Bonds7

About methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate

methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 162704189) has the molecular formula C30H37N3O5Si and a molecular weight of 547.73 g/mol. Its IUPAC name is methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate
PubChem CID162704189
Molecular FormulaC30H37N3O5Si
Molecular Weight547.73 g/mol
Exact Mass547.25
IUPAC Namemethyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H]23)n1
InChIInChI=1S/C30H37N3O5Si/c1-28(2,3)39(20-13-9-7-10-14-20,21-15-11-8-12-16-21)36-18-30-17-22(30)23(24-25(30)38-29(4,5)37-24)33-19-31-26(32-33)27(34)35-6/h7-16,19,22-25H,17-18H2,1-6H3/t22-,23-,24+,25+,30+/m1/s1
InChIKeyQBGHCLOEAKFCJM-FZDWJYANSA-N
XLogP3.72
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497
1-[(1R,2S,5S,7R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-9,9-dimethyl-6,8,10-trioxa-3-azatricyclo[5.3.0.02,5]decan-3-yl]-2,2,2-trifluoroethanone
CID 101251521
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(2-methylprop-2-enyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 59483252
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-4,5,7,7a-tetrahydro-3aH-1,3-benzodioxol-4-yl] benzoate
CID 175984773
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 59751308
ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 102120982
(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
CID 15343718
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methyl acetate
CID 123880109
methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 142526845

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate (CID 162704189) is methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn([C@H]2[C@@H]3OC(C)(C)O[C@@H]3[C@]3(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@H]23)n1.
What is the InChIKey of methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is QBGHCLOEAKFCJM-FZDWJYANSA-N. The full InChI is InChI=1S/C30H37N3O5Si/c1-28(2,3)39(20-13-9-7-10-14-20,21-15-11-8-12-16-21)36-18-30-17-22(30)23(24-25(30)38-29(4,5)37-24)33-19-31-26(32-33)27(34)35-6/h7-16,19,22-25H,17-18H2,1-6H3/t22-,23-,24+,25+,30+/m1/s1.
What are the key properties of methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 547.73 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1R,2R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 162704189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).