2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane

C37H47N3O14S — CID 142034004

About 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane (PubChem CID 142034004) has the molecular formula C37H47N3O14S and a molecular weight of 789.86 g/mol. Its IUPAC name is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane.

Molecular Properties

• Compound Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane
• PubChem CID: 142034004
• Molecular Formula: C37H47N3O14S
• Molecular Weight: 789.86 g/mol
• Exact Mass: 789.28
• IUPAC Name: 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane
• SMILES: C1CC2CCOC2O1.CC.CC(C)CN(CC(O)C(Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N3O12S.C6H10O2.C2H6/c1-18(2)15-31(45(39,40)23-11-12-26-27(14-23)42-17-41-26)16-25(33)24(30-28(34)35)13-19-3-7-21(8-4-19)43-29(36)44-22-9-5-20(6-10-22)32(37)38;1-3-7-6-5(1)2-4-8-6;1-2/h3-12,14,18,24-25,30,33H,13,15-17H2,1-2H3,(H,34,35);5-6H,1-4H2;1-2H3
• InChIKey: VTAJCSBVDJMBER-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 222.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane?

The IUPAC name of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane (CID 142034004) is 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane.

What is the SMILES notation for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane?

The canonical SMILES for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane is C1CC2CCOC2O1.CC.CC(C)CN(CC(O)C(Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane?

The InChIKey is VTAJCSBVDJMBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O12S.C6H10O2.C2H6/c1-18(2)15-31(45(39,40)23-11-12-26-27(14-23)42-17-41-26)16-25(33)24(30-28(34)35)13-19-3-7-21(8-4-19)43-29(36)44-22-9-5-20(6-10-22)32(37)38;1-3-7-6-5(1)2-4-8-6;1-2/h3-12,14,18,24-25,30,33H,13,15-17H2,1-2H3,(H,34,35);5-6H,1-4H2;1-2H3.

What are the key properties of 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane?

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane has a molecular weight of 789.86 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-(4-nitrophenoxy)carbonyloxyphenyl]butan-2-yl]carbamic acid;ethane is sourced from PubChem (CID 142034004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).