ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione

C23H26O2 — CID 56625882

IUPACethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione
SMILESCC.Cc1cc(C)c2c(c1C)C(=O)c1c3c(C)c(C)c(c1C2=O)CC3
InChIInChI=1S/C21H20O2.C2H6/c1-9-8-10(2)16-17(11(9)3)21(23)19-15-7-6-14(12(4)13(15)5)18(19)20(16)22;1-2/h8H,6-7H2,1-5H3;1-2H3
InChIKeyWLMAIELPNZEJOB-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.13
Rot. Bonds

About ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione

ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione (PubChem CID 56625882) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione.

Molecular Properties

Compound Nameethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione
PubChem CID56625882
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Nameethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione
SMILESCC.Cc1cc(C)c2c(c1C)C(=O)c1c3c(C)c(C)c(c1C2=O)CC3
InChIInChI=1S/C21H20O2.C2H6/c1-9-8-10(2)16-17(11(9)3)21(23)19-15-7-6-14(12(4)13(15)5)18(19)20(16)22;1-2/h8H,6-7H2,1-5H3;1-2H3
InChIKeyWLMAIELPNZEJOB-UHFFFAOYSA-N
XLogP5.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione?
The IUPAC name of ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione (CID 56625882) is ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione.
What is the SMILES notation for ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione?
The canonical SMILES for ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione is CC.Cc1cc(C)c2c(c1C)C(=O)c1c3c(C)c(C)c(c1C2=O)CC3.
What is the InChIKey of ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione?
The InChIKey is WLMAIELPNZEJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2.C2H6/c1-9-8-10(2)16-17(11(9)3)21(23)19-15-7-6-14(12(4)13(15)5)18(19)20(16)22;1-2/h8H,6-7H2,1-5H3;1-2H3.
What are the key properties of ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione?
ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione has a molecular weight of 334.46 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5,6,8,13,14-pentamethyltetracyclo[10.2.2.02,11.04,9]hexadeca-1,4,6,8,11,13-hexaene-3,10-dione is sourced from PubChem (CID 56625882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).