(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C23H21ClO3 — CID 123959064

IUPAC(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21ClO3/c1-2-12-3-4-14(13-5-7-15(24)8-6-13)11-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+
InChIKeyGMDFAIWXODLCTD-YTDWZJOKSA-N
MW380.87 g/mol
LogP4.60
Rot. Bonds3

About (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123959064) has the molecular formula C23H21ClO3 and a molecular weight of 380.87 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123959064
Molecular FormulaC23H21ClO3
Molecular Weight380.87 g/mol
Exact Mass380.12
IUPAC Name(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C23H21ClO3/c1-2-12-3-4-14(13-5-7-15(24)8-6-13)11-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+
InChIKeyGMDFAIWXODLCTD-YTDWZJOKSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-chlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]oct-6-ene-2,4-dione
CID 131731828
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(2S,6R)-4-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 143771550
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(2R,6S)-4-[5-(4-chlorophenyl)-2-methylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123678538
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 123846948
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 90967200
2-[5-(4-chlorophenyl)-2-ethylphenyl]-4,4-dimethylcyclohexane-1,3-dione
CID 123311699
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
(2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129147178
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123959064) is (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is GMDFAIWXODLCTD-YTDWZJOKSA-N. The full InChI is InChI=1S/C23H21ClO3/c1-2-12-3-4-14(13-5-7-15(24)8-6-13)11-16(12)19-22(25)20-17-9-10-18(27-17)21(20)23(19)26/h3-8,11,17-21H,2,9-10H2,1H3/t17-,18+,19?,20-,21+.
What are the key properties of (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 380.87 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123959064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).