trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione

C18H18O3 — CID 101464848

IUPACtrispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione
SMILESO=C1C2(CC=CC2)C(=O)C2(CC=CC2)C(=O)C12CC=CC2
InChIInChI=1S/C18H18O3/c19-13-16(7-1-2-8-16)14(20)18(11-5-6-12-18)15(21)17(13)9-3-4-10-17/h1-6H,7-12H2
InChIKeyYACXYDYFRXDSEK-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.72
Rot. Bonds

About trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione

trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione (PubChem CID 101464848) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione.

Molecular Properties

Compound Nametrispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione
PubChem CID101464848
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Nametrispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione
SMILESO=C1C2(CC=CC2)C(=O)C2(CC=CC2)C(=O)C12CC=CC2
InChIInChI=1S/C18H18O3/c19-13-16(7-1-2-8-16)14(20)18(11-5-6-12-18)15(21)17(13)9-3-4-10-17/h1-6H,7-12H2
InChIKeyYACXYDYFRXDSEK-UHFFFAOYSA-N
XLogP2.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-Diallylcyclohexan-1,3-dione
CID 11008759
4-(3-Methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
CID 54156329
2-Methyl-2-(4-methylpent-3-enyl)cyclohexane-1,3-dione
CID 14705361
5,5-Dimethyl-2-[(9z)-octadec-9-enoyl]cyclo-hexane-1,3-dione
CID 15211975
2-methyl-2-[(2E)-8-oxo-2-nonenyl]cyclohexanone
CID 24977072
(2'Z,9'Z)-5,5-dimethylspiro[cyclohexane-2,6'-tricyclo[9.3.0.04,8]tetradeca-1(11),2,4(8),9-tetraene]-1,3-dione
CID 25047353
5,5-Dimethyl-2-[(9z,12z,15z)-octadeca-9,12,15-trienoyl]cyclohexane-1,3-dione
CID 25159228
2,2,4,4,6,6-Hexakis(prop-2-enyl)cyclohexane-1,3,5-trione
CID 86118759
2-(4-Methylpent-3-enyl)-2-(3-oxobutyl)cyclohexane-1,3-dione
CID 102296144
(5S,8aS)-5,8a-dimethyl-5-(4-methylpent-3-enyl)-2,3,7,8-tetrahydronaphthalene-1,6-dione
CID 138963670
2,2-Bis(3-methylbut-2-enyl)cyclohexane-1,3-dione
CID 15618510
Spiro[4.5]dec-2-ene-6,10-dione, 8,8-dimethyl-
CID 10899472

Frequently Asked Questions

What is the IUPAC name of trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione?
The IUPAC name of trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione (CID 101464848) is trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione.
What is the SMILES notation for trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione?
The canonical SMILES for trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione is O=C1C2(CC=CC2)C(=O)C2(CC=CC2)C(=O)C12CC=CC2.
What is the InChIKey of trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione?
The InChIKey is YACXYDYFRXDSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-13-16(7-1-2-8-16)14(20)18(11-5-6-12-18)15(21)17(13)9-3-4-10-17/h1-6H,7-12H2.
What are the key properties of trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione?
trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione has a molecular weight of 282.34 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trispiro[4.1.47.1.413.15]octadeca-2,9,15-triene-6,12,18-trione is sourced from PubChem (CID 101464848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).