1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol

C55H53BF6O4 — CID 90821009

About 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol

1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol (PubChem CID 90821009) has the molecular formula C55H53BF6O4 and a molecular weight of 902.82 g/mol. Its IUPAC name is 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol.

Molecular Properties

• Compound Name: 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol
• PubChem CID: 90821009
• Molecular Formula: C55H53BF6O4
• Molecular Weight: 902.82 g/mol
• Exact Mass: 902.39
• IUPAC Name: 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol
• SMILES: CCC(C)(C)C(C)(C)OC1CC1(O)c1cc2c3c(cccc3c1)-c1cc3c(cc1-2)C(C)(C(F)(F)F)c1cc2c(cc1C3(C)C(F)(F)F)-c1cc(B3OC(C)(C)C(C)(C)O3)cc3cccc-2c13
• InChI: InChI=1S/C55H53BF6O4/c1-12-47(2,3)48(4,5)64-44-27-53(44,63)30-19-28-15-13-17-32-34-23-40-42(25-36(34)38(21-30)45(28)32)51(10,54(57,58)59)41-24-35-33-18-14-16-29-20-31(56-65-49(6,7)50(8,9)66-56)22-39(46(29)33)37(35)26-43(41)52(40,11)55(60,61)62/h13-26,44,63H,12,27H2,1-11H3
• InChIKey: SBHVQAPFMMEVGL-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.82
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol?

The IUPAC name of 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol (CID 90821009) is 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol.

What is the SMILES notation for 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol?

The canonical SMILES for 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol is CCC(C)(C)C(C)(C)OC1CC1(O)c1cc2c3c(cccc3c1)-c1cc3c(cc1-2)C(C)(C(F)(F)F)c1cc2c(cc1C3(C)C(F)(F)F)-c1cc(B3OC(C)(C)C(C)(C)O3)cc3cccc-2c13.

What is the InChIKey of 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol?

The InChIKey is SBHVQAPFMMEVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53BF6O4/c1-12-47(2,3)48(4,5)64-44-27-53(44,63)30-19-28-15-13-17-32-34-23-40-42(25-36(34)38(21-30)45(28)32)51(10,54(57,58)59)41-24-35-33-18-14-16-29-20-31(56-65-49(6,7)50(8,9)66-56)22-39(46(29)33)37(35)26-43(41)52(40,11)55(60,61)62/h13-26,44,63H,12,27H2,1-11H3.

What are the key properties of 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol?

1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol has a molecular weight of 902.82 g/mol, XLogP of 13.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5,21-dimethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,21-bis(trifluoromethyl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25,27,29(33),30-hexadecaenyl]-2-(2,3,3-trimethylpentan-2-yloxy)cyclopropan-1-ol is sourced from PubChem (CID 90821009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).