1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea

C121H147N7O25S5 — CID 172921167

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea (PubChem CID 172921167) has the molecular formula C121H147N7O25S5 and a molecular weight of 2259.87 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea
• PubChem CID: 172921167
• Molecular Formula: C121H147N7O25S5
• Molecular Weight: 2259.87 g/mol
• Exact Mass: 2257.91
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2(C)O.CC(C)c1cccc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2=O.CC(C)c1cccc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2O.CC1(O)c2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)oc2C2CCC1C2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)/C2=N/O
• InChI: InChI=1S/C26H34O5S.C24H28N2O5S.C24H31NO5S.C24H29NO5S.C23H25N3O5S/c1-15(2)20-7-6-8-21(16(3)4)22(20)12-19(27)14-32(29,30)24-13-23-25(31-24)17-9-10-18(11-17)26(23,5)28;1-24(28)16-9-8-15(11-16)22-19(24)12-20(31-22)32(29,30)26-23(27)25-21-17-6-2-4-13(17)10-14-5-3-7-18(14)21;2*1-13(2)17-6-5-7-18(14(3)4)19(17)11-21(26)25-31(28,29)22-12-20-23(27)15-8-9-16(10-15)24(20)30-22;27-23(24-21-16-5-1-3-12(16)9-13-4-2-6-17(13)21)26-32(29,30)19-11-18-20(25-28)14-7-8-15(10-14)22(18)31-19/h6-8,13,15-18,28H,9-12,14H2,1-5H3;10,12,15-16,28H,2-9,11H2,1H3,(H2,25,26,27);5-7,12-16,23,27H,8-11H2,1-4H3,(H,25,26);5-7,12-16H,8-11H2,1-4H3,(H,25,26);9,11,14-15,28H,1-8,10H2,(H2,24,26,27)/b;;;;25-20-
• InChIKey: YBDJXWPSPPDXDT-KOIXERNXSA-N
• XLogP: 22.09
• TPSA: 504.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.87
LogP ≤ 5	22.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea (CID 172921167) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea is CC(C)c1cccc(C(C)C)c1CC(=O)CS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2(C)O.CC(C)c1cccc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2=O.CC(C)c1cccc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)C2O.CC1(O)c2cc(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)oc2C2CCC1C2.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc2c(o1)C1CCC(C1)/C2=N/O.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea?

The InChIKey is YBDJXWPSPPDXDT-KOIXERNXSA-N. The full InChI is InChI=1S/C26H34O5S.C24H28N2O5S.C24H31NO5S.C24H29NO5S.C23H25N3O5S/c1-15(2)20-7-6-8-21(16(3)4)22(20)12-19(27)14-32(29,30)24-13-23-25(31-24)17-9-10-18(11-17)26(23,5)28;1-24(28)16-9-8-15(11-16)22-19(24)12-20(31-22)32(29,30)26-23(27)25-21-17-6-2-4-13(17)10-14-5-3-7-18(14)21;2*1-13(2)17-6-5-7-18(14(3)4)19(17)11-21(26)25-31(28,29)22-12-20-23(27)15-8-9-16(10-15)24(20)30-22;27-23(24-21-16-5-1-3-12(16)9-13-4-2-6-17(13)21)26-32(29,30)19-11-18-20(25-28)14-7-8-15(10-14)22(18)31-19/h6-8,13,15-18,28H,9-12,14H2,1-5H3;10,12,15-16,28H,2-9,11H2,1H3,(H2,25,26,27);5-7,12-16,23,27H,8-11H2,1-4H3,(H,25,26);5-7,12-16H,8-11H2,1-4H3,(H,25,26);9,11,14-15,28H,1-8,10H2,(H2,24,26,27)/b;;;;25-20-.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea?

1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea has a molecular weight of 2259.87 g/mol, XLogP of 22.09, 25 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea is sourced from PubChem (CID 172921167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).