[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate

C25H26N2O8S — CID 11884005

About [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate

[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (PubChem CID 11884005) has the molecular formula C25H26N2O8S and a molecular weight of 514.56 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

• Compound Name: [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
• PubChem CID: 11884005
• Molecular Formula: C25H26N2O8S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.14
• IUPAC Name: [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
• SMILES: COc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc3ccccc23)c1
• InChI: InChI=1S/C25H26N2O8S/c1-31-16-10-11-20(32-2)22(12-16)36(29,30)27-19-13-33-24-21(14-34-23(19)24)35-25(28)26-18-9-5-7-15-6-3-4-8-17(15)18/h3-12,19,21,23-24,27H,13-14H2,1-2H3,(H,26,28)/t19-,21+,23+,24+/m0/s1
• InChIKey: RRDFMTAWCJZUNR-IVGWJTKZSA-N
• XLogP: 2.92
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?

The IUPAC name of [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate (CID 11884005) is [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate.

What is the SMILES notation for [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?

The canonical SMILES for [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate is COc1ccc(OC)c(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)Nc2cccc3ccccc23)c1.

What is the InChIKey of [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?

The InChIKey is RRDFMTAWCJZUNR-IVGWJTKZSA-N. The full InChI is InChI=1S/C25H26N2O8S/c1-31-16-10-11-20(32-2)22(12-16)36(29,30)27-19-13-33-24-21(14-34-23(19)24)35-25(28)26-18-9-5-7-15-6-3-4-8-17(15)18/h3-12,19,21,23-24,27H,13-14H2,1-2H3,(H,26,28)/t19-,21+,23+,24+/m0/s1.

What are the key properties of [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate?

[(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 514.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aS)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 11884005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).