(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione

C19H15ClO4 — CID 23254851

IUPAC(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione
SMILESC[C@@]12O[C@@H](c3ccc(Cl)cc3)[C@@](C)(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15ClO4/c1-18-15(21)13-5-3-4-6-14(13)16(22)19(2,24-18)23-17(18)11-7-9-12(20)10-8-11/h3-10,17H,1-2H3/t17-,18-,19+/m0/s1
InChIKeyIWNNGGKMYAROOH-GBESFXJTSA-N
MW342.78 g/mol
LogP3.98
Rot. Bonds1

About (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione

(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione (PubChem CID 23254851) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione.

Molecular Properties

Compound Name(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione
PubChem CID23254851
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione
SMILESC[C@@]12O[C@@H](c3ccc(Cl)cc3)[C@@](C)(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15ClO4/c1-18-15(21)13-5-3-4-6-14(13)16(22)19(2,24-18)23-17(18)11-7-9-12(20)10-8-11/h3-10,17H,1-2H3/t17-,18-,19+/m0/s1
InChIKeyIWNNGGKMYAROOH-GBESFXJTSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione with MolForge

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Related Compounds

(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
2-(4-chlorophenyl)-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 70575097
CID 1358426
CID 1358426
5'-(4-Chlorophenyl)-3'-(4-fluorophenyl)dispiro[indene-2,2'-furan-4',2''-indene]-1,1'',3,3''-tetrone
CID 2862492
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
3-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 127256723
CID 1081881
CID 1081881
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6580255
(1R,3aS,6aS)-1-(4-chlorophenyl)-5-(3,5-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123077
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11431035
(1R,3aS,6aS)-5-(4-chlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124834509
(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
CID 837878

Frequently Asked Questions

What is the IUPAC name of (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione?
The IUPAC name of (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione (CID 23254851) is (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione.
What is the SMILES notation for (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione?
The canonical SMILES for (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione is C[C@@]12O[C@@H](c3ccc(Cl)cc3)[C@@](C)(O1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione?
The InChIKey is IWNNGGKMYAROOH-GBESFXJTSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-18-15(21)13-5-3-4-6-14(13)16(22)19(2,24-18)23-17(18)11-7-9-12(20)10-8-11/h3-10,17H,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione?
(1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione has a molecular weight of 342.78 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,12S)-12-(4-chlorophenyl)-1,10-dimethyl-11,13-dioxatricyclo[8.2.1.03,8]trideca-3,5,7-triene-2,9-dione is sourced from PubChem (CID 23254851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).