6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone

C26H28O4 — CID 100972739

IUPAC6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone
SMILESCc1c2cc(C(C)(C)C)cc1c(=O)c(=O)c1cc(C(C)(C)C)cc(c1C)c(=O)c2=O
InChIInChI=1S/C26H28O4/c1-13-17-9-15(25(3,4)5)10-18(13)22(28)24(30)20-12-16(26(6,7)8)11-19(14(20)2)23(29)21(17)27/h9-12H,1-8H3
InChIKeyGAWHICLHRQXZHA-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.08
Rot. Bonds

About 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone

6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone (PubChem CID 100972739) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone.

Molecular Properties

Compound Name6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone
PubChem CID100972739
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone
SMILESCc1c2cc(C(C)(C)C)cc1c(=O)c(=O)c1cc(C(C)(C)C)cc(c1C)c(=O)c2=O
InChIInChI=1S/C26H28O4/c1-13-17-9-15(25(3,4)5)10-18(13)22(28)24(30)20-12-16(26(6,7)8)11-19(14(20)2)23(29)21(17)27/h9-12H,1-8H3
InChIKeyGAWHICLHRQXZHA-UHFFFAOYSA-N
XLogP4.08
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone?
The IUPAC name of 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone (CID 100972739) is 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone.
What is the SMILES notation for 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone?
The canonical SMILES for 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone is Cc1c2cc(C(C)(C)C)cc1c(=O)c(=O)c1cc(C(C)(C)C)cc(c1C)c(=O)c2=O.
What is the InChIKey of 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone?
The InChIKey is GAWHICLHRQXZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c1-13-17-9-15(25(3,4)5)10-18(13)22(28)24(30)20-12-16(26(6,7)8)11-19(14(20)2)23(29)21(17)27/h9-12H,1-8H3.
What are the key properties of 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone?
6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone has a molecular weight of 404.51 g/mol, XLogP of 4.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-ditert-butyl-15,16-dimethyltricyclo[9.3.1.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-2,3,9,10-tetrone is sourced from PubChem (CID 100972739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).