(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione

C22H22O2 — CID 91265950

IUPAC(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccccc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H22O2/c1-2-14-8-9-16(15-6-4-3-5-7-15)13-19(14)20-21(23)17-10-11-18(12-17)22(20)24/h3-9,13,17-18,20H,2,10-12H2,1H3/t17-,18+,20?
InChIKeyFZKDQDJJNCYFSD-UFRUDQCGSA-N
MW318.42 g/mol
LogP4.57
Rot. Bonds3

About (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91265950) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
PubChem CID91265950
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccccc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C22H22O2/c1-2-14-8-9-16(15-6-4-3-5-7-15)13-19(14)20-21(23)17-10-11-18(12-17)22(20)24/h3-9,13,17-18,20H,2,10-12H2,1H3/t17-,18+,20?
InChIKeyFZKDQDJJNCYFSD-UFRUDQCGSA-N
XLogP4.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1R,5S)-3-[5-(1-benzothiophen-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90914639
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91526464
(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91511427
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90822543
(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91212310
[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid
CID 142783340
3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione (CID 91265950) is (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2ccccc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is FZKDQDJJNCYFSD-UFRUDQCGSA-N. The full InChI is InChI=1S/C22H22O2/c1-2-14-8-9-16(15-6-4-3-5-7-15)13-19(14)20-21(23)17-10-11-18(12-17)22(20)24/h3-9,13,17-18,20H,2,10-12H2,1H3/t17-,18+,20?.
What are the key properties of (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 318.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91265950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).