6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde

C21H10O5 — CID 88860671

IUPAC6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde
SMILESCc1c2c(C)c3cc(C=O)c(=O)c4c(=O)c5c(=O)c(C=O)cc1c5c=2c34
InChIInChI=1S/C21H10O5/c1-7-11-3-9(5-22)19(24)17-14(11)16-13(7)8(2)12-4-10(6-23)20(25)18(15(12)16)21(17)26/h3-6H,1-2H3
InChIKeyKVNRINARXSOYLB-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.94
Rot. Bonds2

About 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde

6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde (PubChem CID 88860671) has the molecular formula C21H10O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde.

Molecular Properties

Compound Name6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde
PubChem CID88860671
Molecular FormulaC21H10O5
Molecular Weight342.31 g/mol
Exact Mass342.05
IUPAC Name6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde
SMILESCc1c2c(C)c3cc(C=O)c(=O)c4c(=O)c5c(=O)c(C=O)cc1c5c=2c34
InChIInChI=1S/C21H10O5/c1-7-11-3-9(5-22)19(24)17-14(11)16-13(7)8(2)12-4-10(6-23)20(25)18(15(12)16)21(17)26/h3-6H,1-2H3
InChIKeyKVNRINARXSOYLB-UHFFFAOYSA-N
XLogP1.94
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde?
The IUPAC name of 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde (CID 88860671) is 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde.
What is the SMILES notation for 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde?
The canonical SMILES for 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde is Cc1c2c(C)c3cc(C=O)c(=O)c4c(=O)c5c(=O)c(C=O)cc1c5c=2c34.
What is the InChIKey of 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde?
The InChIKey is KVNRINARXSOYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10O5/c1-7-11-3-9(5-22)19(24)17-14(11)16-13(7)8(2)12-4-10(6-23)20(25)18(15(12)16)21(17)26/h3-6H,1-2H3.
What are the key properties of 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde?
6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde has a molecular weight of 342.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2,12,17-trioxopentacyclo[11.3.1.05,16.07,15.09,14]heptadeca-1(16),3,5,7(15),8,10,13-heptaene-3,11-dicarbaldehyde is sourced from PubChem (CID 88860671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).