3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone

C36H40O8 — CID 11490337

IUPAC3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone
SMILESCC1(C)Cc2ccc(cc2)CC(C)(C)C(=O)C(=O)C(=O)C(=O)C(C)(C)Cc2ccc(cc2)CC(C)(C)C(=O)C(=O)C(=O)C1=O
InChIInChI=1S/C36H40O8/c1-33(2)17-21-9-11-22(12-10-21)18-35(5,6)31(43)27(39)28(40)32(44)36(7,8)20-24-15-13-23(14-16-24)19-34(3,4)30(42)26(38)25(37)29(33)41/h9-16H,17-20H2,1-8H3
InChIKeyJGCZUDFJMZXQRK-UHFFFAOYSA-N
MW600.71 g/mol
LogP4.23
Rot. Bonds

About 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone

3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone (PubChem CID 11490337) has the molecular formula C36H40O8 and a molecular weight of 600.71 g/mol. Its IUPAC name is 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone.

Molecular Properties

Compound Name3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone
PubChem CID11490337
Molecular FormulaC36H40O8
Molecular Weight600.71 g/mol
Exact Mass600.27
IUPAC Name3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone
SMILESCC1(C)Cc2ccc(cc2)CC(C)(C)C(=O)C(=O)C(=O)C(=O)C(C)(C)Cc2ccc(cc2)CC(C)(C)C(=O)C(=O)C(=O)C1=O
InChIInChI=1S/C36H40O8/c1-33(2)17-21-9-11-22(12-10-21)18-35(5,6)31(43)27(39)28(40)32(44)36(7,8)20-24-15-13-23(14-16-24)19-34(3,4)30(42)26(38)25(37)29(33)41/h9-16H,17-20H2,1-8H3
InChIKeyJGCZUDFJMZXQRK-UHFFFAOYSA-N
XLogP4.23
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone?
The IUPAC name of 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone (CID 11490337) is 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone.
What is the SMILES notation for 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone?
The canonical SMILES for 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone is CC1(C)Cc2ccc(cc2)CC(C)(C)C(=O)C(=O)C(=O)C(=O)C(C)(C)Cc2ccc(cc2)CC(C)(C)C(=O)C(=O)C(=O)C1=O.
What is the InChIKey of 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone?
The InChIKey is JGCZUDFJMZXQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O8/c1-33(2)17-21-9-11-22(12-10-21)18-35(5,6)31(43)27(39)28(40)32(44)36(7,8)20-24-15-13-23(14-16-24)19-34(3,4)30(42)26(38)25(37)29(33)41/h9-16H,17-20H2,1-8H3.
What are the key properties of 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone?
3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone has a molecular weight of 600.71 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,8,8,15,15,20,20-octamethyltricyclo[20.2.2.210,13]octacosa-1(25),10,12,22(26),23,27-hexaene-4,5,6,7,16,17,18,19-octone is sourced from PubChem (CID 11490337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).