[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate

C31H43N3O10S — CID 91280842

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate (PubChem CID 91280842) has the molecular formula C31H43N3O10S and a molecular weight of 649.76 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)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-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)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate
• PubChem CID: 91280842
• Molecular Formula: C31H43N3O10S
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.27
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N[C@](Cc2ccccc2)(NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CCC(C)(C)CCOC(N)=O)cc1
• InChI: InChI=1S/C31H43N3O10S/c1-30(2,16-18-42-28(32)36)15-13-26(35)31(19-21-7-5-4-6-8-21,34-45(38,39)23-11-9-22(40-3)10-12-23)33-29(37)44-25-20-43-27-24(25)14-17-41-27/h4-12,24-27,34-35H,13-20H2,1-3H3,(H2,32,36)(H,33,37)/t24-,25-,26+,27+,31-/m0/s1
• InChIKey: KEYDZLFIFWKTMF-OVHWAJSJSA-N
• XLogP: 3.05
• TPSA: 184.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-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)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate (CID 91280842) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-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)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-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)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate is COc1ccc(S(=O)(=O)N[C@](Cc2ccccc2)(NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CCC(C)(C)CCOC(N)=O)cc1.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate?

The InChIKey is KEYDZLFIFWKTMF-OVHWAJSJSA-N. The full InChI is InChI=1S/C31H43N3O10S/c1-30(2,16-18-42-28(32)36)15-13-26(35)31(19-21-7-5-4-6-8-21,34-45(38,39)23-11-9-22(40-3)10-12-23)33-29(37)44-25-20-43-27-24(25)14-17-41-27/h4-12,24-27,34-35H,13-20H2,1-3H3,(H2,32,36)(H,33,37)/t24-,25-,26+,27+,31-/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)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate has a molecular weight of 649.76 g/mol, XLogP of 3.05, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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)-8-carbamoyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-6,6-dimethyl-1-phenyloctan-2-yl]carbamate is sourced from PubChem (CID 91280842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).