[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate

C26H32N2O8S — CID 71227662

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate (PubChem CID 71227662) has the molecular formula C26H32N2O8S and a molecular weight of 532.62 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate
• PubChem CID: 71227662
• Molecular Formula: C26H32N2O8S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.19
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate
• SMILES: CC1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)S(=O)(=O)c2ccc(O)cc21
• InChI: InChI=1S/C26H32N2O8S/c1-16-13-28(37(32,33)24-8-7-18(29)12-20(16)24)14-22(30)21(11-17-5-3-2-4-6-17)27-26(31)36-23-15-35-25-19(23)9-10-34-25/h2-8,12,16,19,21-23,25,29-30H,9-11,13-15H2,1H3,(H,27,31)/t16?,19-,21-,22+,23-,25+/m0/s1
• InChIKey: XPNUSWPPMJKYRN-ZCVLGUEOSA-N
• XLogP: 1.96
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate (CID 71227662) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate is CC1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)S(=O)(=O)c2ccc(O)cc21.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate?

The InChIKey is XPNUSWPPMJKYRN-ZCVLGUEOSA-N. The full InChI is InChI=1S/C26H32N2O8S/c1-16-13-28(37(32,33)24-8-7-18(29)12-20(16)24)14-22(30)21(11-17-5-3-2-4-6-17)27-26(31)36-23-15-35-25-19(23)9-10-34-25/h2-8,12,16,19,21-23,25,29-30H,9-11,13-15H2,1H3,(H,27,31)/t16?,19-,21-,22+,23-,25+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate has a molecular weight of 532.62 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-(6-hydroxy-4-methyl-1,1-dioxo-3,4-dihydro-1λ6,2-benzothiazin-2-yl)-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 71227662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).