[(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C75H90N10O13S — CID 159676848

About [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

[(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 159676848) has the molecular formula C75H90N10O13S and a molecular weight of 1371.67 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• PubChem CID: 159676848
• Molecular Formula: C75H90N10O13S
• Molecular Weight: 1371.67 g/mol
• Exact Mass: 1370.64
• IUPAC Name: [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• SMILES: COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cn[nH]c4)cc4nn(C)c(C)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn([C@H]5CO[C@@H]6CCCO[C@@H]65)c4)cc4nn(C)c(C)c34)CC2=O)cc1.Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H]3CCCO[C@@H]32)cc1
• InChI: InChI=1S/C34H41N5O5.C27H31N5O3.C14H18O5S/c1-20(23-8-10-27(41-5)11-9-23)38-17-25(15-32(38)40)22(3)44-31-14-24(13-28-33(31)21(2)37(4)36-28)26-16-35-39(18-26)29-19-43-30-7-6-12-42-34(29)30;1-16(19-6-8-23(34-5)9-7-19)32-15-21(12-26(32)33)18(3)35-25-11-20(22-13-28-29-14-22)10-24-27(25)17(2)31(4)30-24;1-10-4-6-11(7-5-10)20(15,16)19-13-9-18-12-3-2-8-17-14(12)13/h8-11,13-14,16,18,20,22,25,29-30,34H,6-7,12,15,17,19H2,1-5H3;6-11,13-14,16,18,21H,12,15H2,1-5H3,(H,28,29);4-7,12-14H,2-3,8-9H2,1H3/t20-,22+,25+,29-,30+,34+;16-,18+,21+;12-,13-,14+/m001/s1
• InChIKey: MURYZMBKQJVNJL-MFTCUBEUSA-N
• XLogP: 11.55
• TPSA: 239.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.67
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The IUPAC name of [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 159676848) is [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

What is the SMILES notation for [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The canonical SMILES for [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cn[nH]c4)cc4nn(C)c(C)c34)CC2=O)cc1.COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(-c4cnn([C@H]5CO[C@@H]6CCCO[C@@H]65)c4)cc4nn(C)c(C)c34)CC2=O)cc1.Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@@H]3CCCO[C@@H]32)cc1.

What is the InChIKey of [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

The InChIKey is MURYZMBKQJVNJL-MFTCUBEUSA-N. The full InChI is InChI=1S/C34H41N5O5.C27H31N5O3.C14H18O5S/c1-20(23-8-10-27(41-5)11-9-23)38-17-25(15-32(38)40)22(3)44-31-14-24(13-28-33(31)21(2)37(4)36-28)26-16-35-39(18-26)29-19-43-30-7-6-12-42-34(29)30;1-16(19-6-8-23(34-5)9-7-19)32-15-21(12-26(32)33)18(3)35-25-11-20(22-13-28-29-14-22)10-24-27(25)17(2)31(4)30-24;1-10-4-6-11(7-5-10)20(15,16)19-13-9-18-12-3-2-8-17-14(12)13/h8-11,13-14,16,18,20,22,25,29-30,34H,6-7,12,15,17,19H2,1-5H3;6-11,13-14,16,18,21H,12,15H2,1-5H3,(H,28,29);4-7,12-14H,2-3,8-9H2,1H3/t20-,22+,25+,29-,30+,34+;16-,18+,21+;12-,13-,14+/m001/s1.

What are the key properties of [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?

[(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 1371.67 g/mol, XLogP of 11.55, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl] 4-methylbenzenesulfonate;(4R)-4-[(1R)-1-[6-[1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[2,3-dimethyl-6-(1H-pyrazol-4-yl)indazol-4-yl]oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 159676848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).