3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine

C70H104N6O18 — CID 159133788

About 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine

3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine (PubChem CID 159133788) has the molecular formula C70H104N6O18 and a molecular weight of 1317.63 g/mol. Its IUPAC name is 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine.

Molecular Properties

• Compound Name: 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine
• PubChem CID: 159133788
• Molecular Formula: C70H104N6O18
• Molecular Weight: 1317.63 g/mol
• Exact Mass: 1316.74
• IUPAC Name: 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine
• SMILES: CC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(=O)C12.CCN.NC1CCC(CC2CCC(N)CC2)CC1.NCC1CC2CCC1C2.NCC1CCCC(CN)C1.O=C1OC(=O)C2CC(C3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12
• InChI: InChI=1S/C16H18O6.C13H26N2.C13H12O6.C10H8O6.C8H18N2.C8H15N.C2H7N/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-5-7-2-1-3-8(4-7)6-10;9-5-8-4-6-1-2-7(8)3-6;1-2-3/h7-12H,1-6H2;10-13H,1-9,14-15H2;2,6-8,10H,3-4H2,1H3;3-6H,1-2H2;7-8H,1-6,9-10H2;6-8H,1-5,9H2;2-3H2,1H3
• InChIKey: KHFMPROGTNGGBE-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 416.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1317.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine?

The IUPAC name of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine (CID 159133788) is 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine.

What is the SMILES notation for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine?

The canonical SMILES for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine is CC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(=O)C12.CCN.NC1CCC(CC2CCC(N)CC2)CC1.NCC1CC2CCC1C2.NCC1CCCC(CN)C1.O=C1OC(=O)C2CC(C3CCC4C(=O)OC(=O)C4C3)CCC12.O=C1OC(=O)C2CC3C(=O)OC(=O)C3CC12.

What is the InChIKey of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine?

The InChIKey is KHFMPROGTNGGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6.C13H26N2.C13H12O6.C10H8O6.C8H18N2.C8H15N.C2H7N/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16;11-7-3-1-4-6(10(14)16-8(4)12)2-5(3)9(13)15-7;9-5-7-2-1-3-8(4-7)6-10;9-5-8-4-6-1-2-7(8)3-6;1-2-3/h7-12H,1-6H2;10-13H,1-9,14-15H2;2,6-8,10H,3-4H2,1H3;3-6H,1-2H2;7-8H,1-6,9-10H2;6-8H,1-5,9H2;2-3H2,1H3.

What are the key properties of 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine?

3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine has a molecular weight of 1317.63 g/mol, XLogP of 5.46, 7 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone;4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;[3-(aminomethyl)cyclohexyl]methanamine;2-bicyclo[2.2.1]heptanylmethanamine;5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;5-(2,5-dioxooxolan-3-yl)-7-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione;ethanamine is sourced from PubChem (CID 159133788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).