2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

C35H41FN2O10S — CID 20774269

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (PubChem CID 20774269) has the molecular formula C35H41FN2O10S and a molecular weight of 700.78 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 20774269
• Molecular Formula: C35H41FN2O10S
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.25
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)CN(CC(O)C(Cc1ccc(OCc2ccc(F)cc2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H41FN2O10S/c1-22(2)17-38(49(41,42)27-11-12-31-32(16-27)47-21-46-31)18-30(39)29(37-35(40)48-33-20-45-34-28(33)13-14-43-34)15-23-5-9-26(10-6-23)44-19-24-3-7-25(36)8-4-24/h3-12,16,22,28-30,33-34,39H,13-15,17-21H2,1-2H3,(H,37,40)
• InChIKey: LYXXVTHYWPJDSW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 142.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate (CID 20774269) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is CC(C)CN(CC(O)C(Cc1ccc(OCc2ccc(F)cc2)cc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

The InChIKey is LYXXVTHYWPJDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN2O10S/c1-22(2)17-38(49(41,42)27-11-12-31-32(16-27)47-21-46-31)18-30(39)29(37-35(40)48-33-20-45-34-28(33)13-14-43-34)15-23-5-9-26(10-6-23)44-19-24-3-7-25(36)8-4-24/h3-12,16,22,28-30,33-34,39H,13-15,17-21H2,1-2H3,(H,37,40).

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate has a molecular weight of 700.78 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-1-[4-[(4-fluorophenyl)methoxy]phenyl]-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 20774269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).