[(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C21H32N2O4SSi — CID 58570393

IUPAC[(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1cc(S(C)=O)nc(NC2CC(CO)[C@H]3OC(C)(C)O[C@@H]23)c1C#C[Si](C)(C)C
InChIInChI=1S/C21H32N2O4SSi/c1-13-10-17(28(4)25)23-20(15(13)8-9-29(5,6)7)22-16-11-14(12-24)18-19(16)27-21(2,3)26-18/h10,14,16,18-19,24H,11-12H2,1-7H3,(H,22,23)/t14?,16?,18-,19+,28?/m1/s1
InChIKeyZBVWYJJEPKCTOR-DQQYJICCSA-N
MW436.65 g/mol
LogP2.67
Rot. Bonds4

About [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 58570393) has the molecular formula C21H32N2O4SSi and a molecular weight of 436.65 g/mol. Its IUPAC name is [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID58570393
Molecular FormulaC21H32N2O4SSi
Molecular Weight436.65 g/mol
Exact Mass436.19
IUPAC Name[(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCc1cc(S(C)=O)nc(NC2CC(CO)[C@H]3OC(C)(C)O[C@@H]23)c1C#C[Si](C)(C)C
InChIInChI=1S/C21H32N2O4SSi/c1-13-10-17(28(4)25)23-20(15(13)8-9-29(5,6)7)22-16-11-14(12-24)18-19(16)27-21(2,3)26-18/h10,14,16,18-19,24H,11-12H2,1-7H3,(H,22,23)/t14?,16?,18-,19+,28?/m1/s1
InChIKeyZBVWYJJEPKCTOR-DQQYJICCSA-N
XLogP2.67
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 58570393) is [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is Cc1cc(S(C)=O)nc(NC2CC(CO)[C@H]3OC(C)(C)O[C@@H]23)c1C#C[Si](C)(C)C.
What is the InChIKey of [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is ZBVWYJJEPKCTOR-DQQYJICCSA-N. The full InChI is InChI=1S/C21H32N2O4SSi/c1-13-10-17(28(4)25)23-20(15(13)8-9-29(5,6)7)22-16-11-14(12-24)18-19(16)27-21(2,3)26-18/h10,14,16,18-19,24H,11-12H2,1-7H3,(H,22,23)/t14?,16?,18-,19+,28?/m1/s1.
What are the key properties of [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 436.65 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,2-dimethyl-4-[[4-methyl-6-methylsulfinyl-3-(2-trimethylsilylethynyl)-2-pyridinyl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 58570393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).