12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione

C23H14O3 — CID 144562614

IUPAC12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione
SMILESC=C1C2=C(C(=O)c3ccccc31)C1=C(c3ccccc3C(=O)C1=O)C2C
InChIInChI=1S/C23H14O3/c1-11-13-7-3-5-9-15(13)21(24)19-17(11)12(2)18-14-8-4-6-10-16(14)22(25)23(26)20(18)19/h3-10,12H,1H2,2H3
InChIKeyPTNHODNNZFAYHB-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.06
Rot. Bonds

About 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione

12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione (PubChem CID 144562614) has the molecular formula C23H14O3 and a molecular weight of 338.36 g/mol. Its IUPAC name is 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione.

Molecular Properties

Compound Name12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione
PubChem CID144562614
Molecular FormulaC23H14O3
Molecular Weight338.36 g/mol
Exact Mass338.09
IUPAC Name12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione
SMILESC=C1C2=C(C(=O)c3ccccc31)C1=C(c3ccccc3C(=O)C1=O)C2C
InChIInChI=1S/C23H14O3/c1-11-13-7-3-5-9-15(13)21(24)19-17(11)12(2)18-14-8-4-6-10-16(14)22(25)23(26)20(18)19/h3-10,12H,1H2,2H3
InChIKeyPTNHODNNZFAYHB-UHFFFAOYSA-N
XLogP4.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione?
The IUPAC name of 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione (CID 144562614) is 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione.
What is the SMILES notation for 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione?
The canonical SMILES for 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione is C=C1C2=C(C(=O)c3ccccc31)C1=C(c3ccccc3C(=O)C1=O)C2C.
What is the InChIKey of 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione?
The InChIKey is PTNHODNNZFAYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O3/c1-11-13-7-3-5-9-15(13)21(24)19-17(11)12(2)18-14-8-4-6-10-16(14)22(25)23(26)20(18)19/h3-10,12H,1H2,2H3.
What are the key properties of 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione?
12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione has a molecular weight of 338.36 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-10-methylidenepentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14,16,18-octaene-3,20,21-trione is sourced from PubChem (CID 144562614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).