acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione

C51H49F6N3O9 — CID 166491612

About acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione

acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione (PubChem CID 166491612) has the molecular formula C51H49F6N3O9 and a molecular weight of 961.95 g/mol. Its IUPAC name is acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione
• PubChem CID: 166491612
• Molecular Formula: C51H49F6N3O9
• Molecular Weight: 961.95 g/mol
• Exact Mass: 961.34
• IUPAC Name: acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione
• SMILES: C/C=C1/C(=O)OC2(/C1=C/C)c1ccc3c4c(ccc3c1Oc1c2ccc2c3c(ccc12)N(C(=O)C(F)(F)F)C(C)(C)C=C3C)N(C(=O)C(F)(F)F)C(C)(C)C=C4C.CC=O.CO.O=C1CCC(=O)N1
• InChI: InChI=1S/C44H36F6N2O5.C4H5NO2.C2H4O.CH4O/c1-9-23-28(10-2)42(57-37(23)53)29-15-11-24-26(13-17-31-33(24)21(3)19-40(5,6)51(31)38(54)43(45,46)47)35(29)56-36-27-14-18-32-34(25(27)12-16-30(36)42)22(4)20-41(7,8)52(32)39(55)44(48,49)50;6-3-1-2-4(7)5-3;1-2-3;1-2/h9-20H,1-8H3;1-2H2,(H,5,6,7);2H,1H3;2H,1H3/b23-9+,28-10+
• InChIKey: OIYVXGNFBMCYRT-IZEORERJSA-N
• XLogP: 10.21
• TPSA: 159.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.95
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione?

The IUPAC name of acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione (CID 166491612) is acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione.

What is the SMILES notation for acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione?

The canonical SMILES for acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione is C/C=C1/C(=O)OC2(/C1=C/C)c1ccc3c4c(ccc3c1Oc1c2ccc2c3c(ccc12)N(C(=O)C(F)(F)F)C(C)(C)C=C3C)N(C(=O)C(F)(F)F)C(C)(C)C=C4C.CC=O.CO.O=C1CCC(=O)N1.

What is the InChIKey of acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione?

The InChIKey is OIYVXGNFBMCYRT-IZEORERJSA-N. The full InChI is InChI=1S/C44H36F6N2O5.C4H5NO2.C2H4O.CH4O/c1-9-23-28(10-2)42(57-37(23)53)29-15-11-24-26(13-17-31-33(24)21(3)19-40(5,6)51(31)38(54)43(45,46)47)35(29)56-36-27-14-18-32-34(25(27)12-16-30(36)42)22(4)20-41(7,8)52(32)39(55)44(48,49)50;6-3-1-2-4(7)5-3;1-2-3;1-2/h9-20H,1-8H3;1-2H2,(H,5,6,7);2H,1H3;2H,1H3/b23-9+,28-10+;;;.

What are the key properties of acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione?

acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione has a molecular weight of 961.95 g/mol, XLogP of 10.21, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(3'E,4'E)-3',4'-di(ethylidene)-9,9,11,23,25,25-hexamethyl-8,26-bis(2,2,2-trifluoroacetyl)spiro[2-oxa-8,26-diazaheptacyclo[16.12.0.03,16.04,13.07,12.021,30.022,27]triaconta-1(18),3(16),4(13),5,7(12),10,14,19,21(30),22(27),23,28-dodecaene-17,5'-oxolane]-2'-one;methanol;pyrrolidine-2,5-dione is sourced from PubChem (CID 166491612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).