4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C21H20O2 — CID 163616256

IUPAC4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CCC2=CC3C4C=CC4C3C2=O)=CC2C3C=CC(C3)C12
InChIInChI=1S/C21H20O2/c22-20-12(8-16-10-1-2-11(7-10)18(16)20)3-4-13-9-17-14-5-6-15(14)19(17)21(13)23/h1-2,5-6,8-11,14-19H,3-4,7H2
InChIKeyHKGZZFOZIUCRJU-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.27
Rot. Bonds3

About 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 163616256) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID163616256
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESO=C1C(CCC2=CC3C4C=CC4C3C2=O)=CC2C3C=CC(C3)C12
InChIInChI=1S/C21H20O2/c22-20-12(8-16-10-1-2-11(7-10)18(16)20)3-4-13-9-17-14-5-6-15(14)19(17)21(13)23/h1-2,5-6,8-11,14-19H,3-4,7H2
InChIKeyHKGZZFOZIUCRJU-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one with MolForge

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Related Compounds

4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10965057
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809064
4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809060
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
N-benzyl-2,2-difluoro-2-[(1S,2R,6R,7R)-5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl]acetamide
CID 102263614
ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475499
4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475440
amino-[(Z)-2-amino-2-[(2S,6S)-5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl]ethenyl]azanide;rutherfordium
CID 166475480

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 163616256) is 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is O=C1C(CCC2=CC3C4C=CC4C3C2=O)=CC2C3C=CC(C3)C12.
What is the InChIKey of 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is HKGZZFOZIUCRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c22-20-12(8-16-10-1-2-11(7-10)18(16)20)3-4-13-9-17-14-5-6-15(14)19(17)21(13)23/h1-2,5-6,8-11,14-19H,3-4,7H2.
What are the key properties of 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 304.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 163616256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).