tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone

C20H20O4 — CID 15759179

IUPACtricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone
SMILESO=C1C=C2CCCCCCC3=CC(=O)C=C(CCC(=C1)C2=O)C3=O
InChIInChI=1S/C20H20O4/c21-17-9-13-5-3-1-2-4-6-14-10-18(22)12-16(20(14)24)8-7-15(11-17)19(13)23/h9-12H,1-8H2
InChIKeyXLMJXAICIJKGJK-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.13
Rot. Bonds

About tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone

tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone (PubChem CID 15759179) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone.

Molecular Properties

Compound Nametricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone
PubChem CID15759179
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Nametricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone
SMILESO=C1C=C2CCCCCCC3=CC(=O)C=C(CCC(=C1)C2=O)C3=O
InChIInChI=1S/C20H20O4/c21-17-9-13-5-3-1-2-4-6-14-10-18(22)12-16(20(14)24)8-7-15(11-17)19(13)23/h9-12H,1-8H2
InChIKeyXLMJXAICIJKGJK-UHFFFAOYSA-N
XLogP3.13
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone with MolForge

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Related Compounds

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CID 10107799
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CID 102185156
5,6-dihydro-4H-pentalen-2-one
CID 12679298
(10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
CID 173194772
(2Z)-3-hydroxycyclodec-2-en-1-one
CID 158447947
(1Z,25Z)-9,18-dioxatetracyclo[24.3.1.03,8.019,24]triaconta-1,3,5,7,19,21,23,25-octaen-30-one
CID 177476472
3,9,29,35-tetraoxaundecacyclo[35.15.7.711,27.117,21.143,47.154,58.02,49.010,15.023,28.036,41.163,67]heptaconta-1(52),2(49),10(15),11,13,17,20,23(28),24,26,36(41),37,39,43,46,50,54,57,63,66-icosaene-19,45,56,60,61,65,69,70-octone
CID 101139016
lithium;cyclohexanone;hydride
CID 173089649
cyclotricosanone
CID 54375596
cyclotridecane-1,2-dione
CID 67428267
cyclododecanone
CID 141308130
7,7-dimethyl-1,2,3,6-tetrahydroazulen-5-one
CID 123703518

Frequently Asked Questions

What is the IUPAC name of tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone?
The IUPAC name of tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone (CID 15759179) is tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone.
What is the SMILES notation for tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone?
The canonical SMILES for tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone is O=C1C=C2CCCCCCC3=CC(=O)C=C(CCC(=C1)C2=O)C3=O.
What is the InChIKey of tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone?
The InChIKey is XLMJXAICIJKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c21-17-9-13-5-3-1-2-4-6-14-10-18(22)12-16(20(14)24)8-7-15(11-17)19(13)23/h9-12H,1-8H2.
What are the key properties of tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone?
tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone has a molecular weight of 324.38 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[13.3.1.14,8]icosa-1(18),4,7,15-tetraene-6,17,19,20-tetrone is sourced from PubChem (CID 15759179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).