sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate

C53H82FN2NaO15S — CID 158430110

About sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate

sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate (PubChem CID 158430110) has the molecular formula C53H82FN2NaO15S and a molecular weight of 1062.30 g/mol. Its IUPAC name is sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate
• PubChem CID: 158430110
• Molecular Formula: C53H82FN2NaO15S
• Molecular Weight: 1062.30 g/mol
• Exact Mass: 1061.54
• IUPAC Name: sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate
• SMILES: C.CC(C)(C)OC(=O)N[C@@H]1C[C@H](O)[C@H]2OC(C)(C)O[C@H]21.CC(C)(C)OC(=O)N[C@@H]1C[C@H](OCCOCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.Cc1ccc(S(=O)(=O)OCCOCc2ccccc2)cc1.[2H]CF.[H-].[Na+]
• InChI: InChI=1S/C22H33NO6.C16H18O4S.C13H23NO5.CH3F.CH4.Na.H/c1-21(2,3)29-20(24)23-16-13-17(19-18(16)27-22(4,5)28-19)26-12-11-25-14-15-9-7-6-8-10-15;1-14-7-9-16(10-8-14)21(17,18)20-12-11-19-13-15-5-3-2-4-6-15;1-12(2,3)19-11(16)14-7-6-8(15)10-9(7)17-13(4,5)18-10;1-2;;;/h6-10,16-19H,11-14H2,1-5H3,(H,23,24);2-10H,11-13H2,1H3;7-10,15H,6H2,1-5H3,(H,14,16);1H3;1H4;;/q;;;;;+1;-1/t16-,17+,18+,19-;;7-,8+,9+,10-;;;;/m1.1..../s1/i;;;1D
• InChIKey: HUHQWVYMNWRGFL-MDUACZKFSA-N
• XLogP: 5.83
• TPSA: 204.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.30
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate?

The IUPAC name of sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate (CID 158430110) is sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate.

What is the SMILES notation for sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate?

The canonical SMILES for sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate is C.CC(C)(C)OC(=O)N[C@@H]1C[C@H](O)[C@H]2OC(C)(C)O[C@H]21.CC(C)(C)OC(=O)N[C@@H]1C[C@H](OCCOCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.Cc1ccc(S(=O)(=O)OCCOCc2ccccc2)cc1.[2H]CF.[H-].[Na+].

What is the InChIKey of sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate?

The InChIKey is HUHQWVYMNWRGFL-MDUACZKFSA-N. The full InChI is InChI=1S/C22H33NO6.C16H18O4S.C13H23NO5.CH3F.CH4.Na.H/c1-21(2,3)29-20(24)23-16-13-17(19-18(16)27-22(4,5)28-19)26-12-11-25-14-15-9-7-6-8-10-15;1-14-7-9-16(10-8-14)21(17,18)20-12-11-19-13-15-5-3-2-4-6-15;1-12(2,3)19-11(16)14-7-6-8(15)10-9(7)17-13(4,5)18-10;1-2;;;/h6-10,16-19H,11-14H2,1-5H3,(H,23,24);2-10H,11-13H2,1H3;7-10,15H,6H2,1-5H3,(H,14,16);1H3;1H4;;/q;;;;;+1;-1/t16-,17+,18+,19-;;7-,8+,9+,10-;;;;/m1.1..../s1/i;;;1D;;;.

What are the key properties of sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate?

sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate has a molecular weight of 1062.30 g/mol, XLogP of 5.83, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl N-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-(2-phenylmethoxyethoxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;tert-butyl N-[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate;deuterio(fluoro)methane;hydride;methane;2-phenylmethoxyethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158430110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).