[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate

C31H40N2O8S — CID 91597708

About [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 91597708) has the molecular formula C31H40N2O8S and a molecular weight of 600.73 g/mol. Its IUPAC name is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 91597708
• Molecular Formula: C31H40N2O8S
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.25
• IUPAC Name: [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC=CCCOc2cccc(c2)S1(=O)=O)O[C@H]1CO[C@H]2OCCC21
• InChI: InChI=1S/C31H40N2O8S/c34-28(21-33-16-8-3-1-2-4-9-17-38-24-13-10-14-25(20-24)42(33,36)37)27(19-23-11-6-5-7-12-23)32-31(35)41-29-22-40-30-26(29)15-18-39-30/h2,4-7,10-14,20,26-30,34H,1,3,8-9,15-19,21-22H2,(H,32,35)/t26?,27-,28+,29-,30+/m0/s1
• InChIKey: ALXXTZDGJRMMGI-XYYXDQEFSA-N
• XLogP: 3.65
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 91597708) is [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC=CCCOc2cccc(c2)S1(=O)=O)O[C@H]1CO[C@H]2OCCC21.

What is the InChIKey of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is ALXXTZDGJRMMGI-XYYXDQEFSA-N. The full InChI is InChI=1S/C31H40N2O8S/c34-28(21-33-16-8-3-1-2-4-9-17-38-24-13-10-14-25(20-24)42(33,36)37)27(19-23-11-6-5-7-12-23)32-31(35)41-29-22-40-30-26(29)15-18-39-30/h2,4-7,10-14,20,26-30,34H,1,3,8-9,15-19,21-22H2,(H,32,35)/t26?,27-,28+,29-,30+/m0/s1.

What are the key properties of [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate?

[(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 600.73 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-(2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.3.1]heptadeca-1(16),8,13(17),14-tetraen-3-yl)-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 91597708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).