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

C22H16O2 — CID 102426755

IUPAC4,5-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
SMILESCC1=C(C)C(=O)C2=C(C1=O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C22H16O2/c1-11-12(2)22(24)20-18-15-9-5-3-7-13(15)17(19(20)21(11)23)14-8-4-6-10-16(14)18/h3-10,17-18H,1-2H3
InChIKeyJFXGJXKWHCWAFA-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.06
Rot. Bonds

About 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

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 (PubChem CID 102426755) has the molecular formula C22H16O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
PubChem CID102426755
Molecular FormulaC22H16O2
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name4,5-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione
SMILESCC1=C(C)C(=O)C2=C(C1=O)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C22H16O2/c1-11-12(2)22(24)20-18-15-9-5-3-7-13(15)17(19(20)21(11)23)14-8-4-6-10-16(14)18/h3-10,17-18H,1-2H3
InChIKeyJFXGJXKWHCWAFA-UHFFFAOYSA-N
XLogP4.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.06
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 4,5-dimethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9,11,13,15,17,19-octaene-3,6-dione with MolForge

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Related Compounds

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
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
(2Z,3S)-3-(2-methylphenyl)-2-[(1S)-1-(2-methylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
CID 11797380
15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene
CID 15668870
(3R)-3-(3,5-dimethylphenyl)-2-[(1S)-1-(3,5-dimethylphenyl)-3-oxo-1H-inden-2-ylidene]-3H-inden-1-one
CID 91563450
4,5,11,12-tetramethylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene
CID 4180281
(4Z)-4-ethoxyimino-2,3-dimethylnaphthalen-1-one
CID 170208852
16-propan-2-ylidenetetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-15-one
CID 102428208
4-(1,3-dioxolan-2-ylmethylimino)-2,3-dimethylnaphthalen-1-one
CID 170208989
5-cyclohexylidene-2,3-dimethyl-4-phenylcyclopent-2-en-1-one
CID 102142065

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C)C(=O)C2=C(C1=O)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is JFXGJXKWHCWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2/c1-11-12(2)22(24)20-18-15-9-5-3-7-13(15)17(19(20)21(11)23)14-8-4-6-10-16(14)18/h3-10,17-18H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 312.37 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102426755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).