(3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate

C63H100FN7O34S7 — CID 161320511

About (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate

(3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate (PubChem CID 161320511) has the molecular formula C63H100FN7O34S7 and a molecular weight of 1742.97 g/mol. Its IUPAC name is (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate
• PubChem CID: 161320511
• Molecular Formula: C63H100FN7O34S7
• Molecular Weight: 1742.97 g/mol
• Exact Mass: 1741.43
• IUPAC Name: (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate
• SMILES: C=S1(=O)O[C@@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21.C=S1(=O)O[C@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21.C=S1O[C@@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21.CC(F)[C@H]1CN(Cc2ccccc2)C[C@H]2OS(=O)O[C@H]12.CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]2OS(=O)O[C@H]12.CS(=O)(=O)O[C@@H]1CNC[C@H](O)[C@@H]1O.C[C@H]1CNC[C@H](OS(C)(=O)=O)[C@H]1O
• InChI: InChI=1S/C14H18FNO3S.C12H21NO5S.2C8H11NO6S.C8H11NO5S.C7H15NO4S.C6H13NO5S/c1-10(15)12-8-16(7-11-5-3-2-4-6-11)9-13-14(12)19-20(17)18-13;1-5-8-6-13(11(14)16-12(2,3)4)7-9-10(8)18-19(15)17-9;2*1-16(12)14-6-4-3-13-8(11)9(4)2-5(10)7(6)15-16;1-15-13-6-4-3-12-8(11)9(4)2-5(10)7(6)14-15;1-5-3-8-4-6(7(5)9)12-13(2,10)11;1-13(10,11)12-5-3-7-2-4(8)6(5)9/h2-6,10,12-14H,7-9H2,1H3;8-10H,5-7H2,1-4H3;2*4-7,10H,1-3H2;4-7,10H,1-3H2;5-9H,3-4H2,1-2H3;4-9H,2-3H2,1H3/t10?,12-,13-,14-,20?;8-,9+,10+,19?;4-,5+,6+,7-,16?;4-,5+,6-,7-,16?;4-,5+,6+,7-,15?;5-,6-,7-;4-,5+,6-/m1011100/s1
• InChIKey: VKBPYQLIYFZILB-KTJMDFSYSA-N
• XLogP: -3.43
• TPSA: 514.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 8
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.97
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate?

The IUPAC name of (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate (CID 161320511) is (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate.

What is the SMILES notation for (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate?

The canonical SMILES for (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate is C=S1(=O)O[C@@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21.C=S1(=O)O[C@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21.C=S1O[C@@H]2[C@H](O1)[C@@H](O)CN1C(=O)OC[C@H]21.CC(F)[C@H]1CN(Cc2ccccc2)C[C@H]2OS(=O)O[C@H]12.CC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]2OS(=O)O[C@H]12.CS(=O)(=O)O[C@@H]1CNC[C@H](O)[C@@H]1O.C[C@H]1CNC[C@H](OS(C)(=O)=O)[C@H]1O.

What is the InChIKey of (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate?

The InChIKey is VKBPYQLIYFZILB-KTJMDFSYSA-N. The full InChI is InChI=1S/C14H18FNO3S.C12H21NO5S.2C8H11NO6S.C8H11NO5S.C7H15NO4S.C6H13NO5S/c1-10(15)12-8-16(7-11-5-3-2-4-6-11)9-13-14(12)19-20(17)18-13;1-5-8-6-13(11(14)16-12(2,3)4)7-9-10(8)18-19(15)17-9;2*1-16(12)14-6-4-3-13-8(11)9(4)2-5(10)7(6)15-16;1-15-13-6-4-3-12-8(11)9(4)2-5(10)7(6)14-15;1-5-3-8-4-6(7(5)9)12-13(2,10)11;1-13(10,11)12-5-3-7-2-4(8)6(5)9/h2-6,10,12-14H,7-9H2,1H3;8-10H,5-7H2,1-4H3;2*4-7,10H,1-3H2;4-7,10H,1-3H2;5-9H,3-4H2,1-2H3;4-9H,2-3H2,1H3/t10?,12-,13-,14-,20?;8-,9+,10+,19?;4-,5+,6+,7-,16?;4-,5+,6-,7-,16?;4-,5+,6+,7-,15?;5-,6-,7-;4-,5+,6-/m1011100/s1.

What are the key properties of (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate?

(3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate has a molecular weight of 1742.97 g/mol, XLogP of -3.43, 8 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7S,7aR)-5-benzyl-7-(1-fluoroethyl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine 2-oxide;tert-butyl (3aR,7S,7aR)-7-ethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;[(3R,4S,5S)-4,5-dihydroxypiperidin-3-yl] methanesulfonate;(1R,2R,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-4-oxo-3,5,11-trioxa-4λ6-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;(1R,2S,6R,7S)-7-hydroxy-4-methylidene-3,5,11-trioxa-4λ4-thia-9-azatricyclo[7.3.0.02,6]dodecan-10-one;[(3S,4S,5S)-4-hydroxy-5-methylpiperidin-3-yl] methanesulfonate is sourced from PubChem (CID 161320511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).