(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C26H25Cl3O3 — CID 123719235

IUPAC(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3cc(Cl)c(Cl)cc3Cl)[C@@H]2C1=O
InChIInChI=1S/C26H25Cl3O3/c1-4-12-6-11(3)7-13(5-2)20(12)22-24(30)21-19-9-15(26(32-19)23(21)25(22)31)14-8-17(28)18(29)10-16(14)27/h6-8,10,15,19,21-23,26H,4-5,9H2,1-3H3/t15-,19-,21-,22?,23+,26+/m0/s1
InChIKeyVSFPYVZAQBFJNH-BAOASHEQSA-N
MW491.84 g/mol
LogP6.50
Rot. Bonds4

About (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123719235) has the molecular formula C26H25Cl3O3 and a molecular weight of 491.84 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123719235
Molecular FormulaC26H25Cl3O3
Molecular Weight491.84 g/mol
Exact Mass490.09
IUPAC Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3cc(Cl)c(Cl)cc3Cl)[C@@H]2C1=O
InChIInChI=1S/C26H25Cl3O3/c1-4-12-6-11(3)7-13(5-2)20(12)22-24(30)21-19-9-15(26(32-19)23(21)25(22)31)14-8-17(28)18(29)10-16(14)27/h6-8,10,15,19,21-23,26H,4-5,9H2,1-3H3/t15-,19-,21-,22?,23+,26+/m0/s1
InChIKeyVSFPYVZAQBFJNH-BAOASHEQSA-N
XLogP6.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.84
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2-nitrophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123776592
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123870566
(1S,2R,6S,7R,8R)-8-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123603624
(1S,2R,6S,7R,8S)-8-(furan-3-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123776086
(2R,6R)-8-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one;methane
CID 143758848
(2R,6R)-8-(4-chloro-2-methylphenyl)-4-(2,6-diethyl-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758896
(1S,2R,6S,7R,8S)-8-(3,6-dimethylpyrazin-2-yl)-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123505115
4-(4-ethyl-2-methylthiophen-3-yl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68773426
4-[(1S,2R,6S,7R,8S)-3,5-dioxo-4-(2,4,6-trimethylphenyl)-10-oxatricyclo[5.2.1.02,6]decan-8-yl]pyrimidine-5-carbonitrile
CID 123242961
sodium (3'aR,6'aS)-2'-(2,6-diethyl-4-methylphenyl)-4,6-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydropentalene]-1',3'-dione
CID 46213958
(2R,6R)-4-(2,6-diethyl-4-methylphenyl)-8-(3-fluoro-4-methylphenyl)-5-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 143758810
4-[5-(2,6-diethyl-4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pentalen-2-yl]butanal
CID 131733270

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123719235) is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3cc(Cl)c(Cl)cc3Cl)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VSFPYVZAQBFJNH-BAOASHEQSA-N. The full InChI is InChI=1S/C26H25Cl3O3/c1-4-12-6-11(3)7-13(5-2)20(12)22-24(30)21-19-9-15(26(32-19)23(21)25(22)31)14-8-17(28)18(29)10-16(14)27/h6-8,10,15,19,21-23,26H,4-5,9H2,1-3H3/t15-,19-,21-,22?,23+,26+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 491.84 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(2,4,5-trichlorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123719235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).