4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione

C21H14O2 — CID 102426757

IUPAC4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
SMILESCC1=CC(=O)C2=C(C1=O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H14O2/c1-11-10-16(22)19-17-12-6-2-4-8-14(12)18(20(19)21(11)23)15-9-5-3-7-13(15)17/h2-10,17-18H,1H3
InChIKeyCZGIOXDBMPWGET-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.67
Rot. Bonds

About 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione

4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione (PubChem CID 102426757) has the molecular formula C21H14O2 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione.

Molecular Properties

Compound Name4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
PubChem CID102426757
Molecular FormulaC21H14O2
Molecular Weight298.34 g/mol
Exact Mass298.10
IUPAC Name4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
SMILESCC1=CC(=O)C2=C(C1=O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C21H14O2/c1-11-10-16(22)19-17-12-6-2-4-8-14(12)18(20(19)21(11)23)15-9-5-3-7-13(15)17/h2-10,17-18H,1H3
InChIKeyCZGIOXDBMPWGET-UHFFFAOYSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
CID 102426755
nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),4(13),6,8,10,17,19,21,23,25,27,29,31,33-tetradecaene-3,14-dione
CID 139088210
heptadecacyclo[22.14.6.65,20.69,16.628,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34.039,44.045,50.051,56.057,62]dohexaconta-2(23),4(21),6(19),8(17),10,12,14,25(38),27(36),29,31,33,39,41,43,45,47,49,51,53,55,57,59,61-tetracosaene-3,7,18,22,26,37-hexone
CID 72809601
tetradecacyclo[26.6.6.64,11.616,23.02,27.03,12.05,10.013,26.015,24.017,22.029,34.035,40.041,46.047,52]dopentaconta-2,5,7,9,12,15(24),17,19,21,26,29,31,33,35,37,39,41,43,45,47,49,51-docosaene-14,25-dione
CID 3286933
(2Z,3S)-3-(2-methylphenyl)-2-[(1S)-1-(2-methylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
CID 11797380
2-methylnaphthalene-1,4-dione
CID 102070817
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
(3aS,6R,11aS,11bR)-6-(2-hydroxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663308
15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene
CID 15668870
(2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641906
6-(2-hydroxyphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5045964
6-(2-hydroxyphenyl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4276617

Frequently Asked Questions

What is the IUPAC name of 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione?
The IUPAC name of 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione (CID 102426757) is 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione.
What is the SMILES notation for 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione?
The canonical SMILES for 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione is CC1=CC(=O)C2=C(C1=O)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione?
The InChIKey is CZGIOXDBMPWGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2/c1-11-10-16(22)19-17-12-6-2-4-8-14(12)18(20(19)21(11)23)15-9-5-3-7-13(15)17/h2-10,17-18H,1H3.
What are the key properties of 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione?
4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione has a molecular weight of 298.34 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione is sourced from PubChem (CID 102426757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).