ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C17H17ClO4S — CID 43883164

IUPACethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCOC(=O)C1C2CC3C(OC(=O)C31)C2Sc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO4S/c1-2-21-16(19)13-11-7-10-12(13)17(20)22-14(10)15(11)23-9-5-3-8(18)4-6-9/h3-6,10-15H,2,7H2,1H3
InChIKeyAMASPLZPRDYVDR-UHFFFAOYSA-N
MW352.84 g/mol
LogP3.17
Rot. Bonds4

About ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 43883164) has the molecular formula C17H17ClO4S and a molecular weight of 352.84 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID43883164
Molecular FormulaC17H17ClO4S
Molecular Weight352.84 g/mol
Exact Mass352.05
IUPAC Nameethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCOC(=O)C1C2CC3C(OC(=O)C31)C2Sc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO4S/c1-2-21-16(19)13-11-7-10-12(13)17(20)22-14(10)15(11)23-9-5-3-8(18)4-6-9/h3-6,10-15H,2,7H2,1H3
InChIKeyAMASPLZPRDYVDR-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

(1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 26412116
(1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 16763319
ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513
ethyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 101262822
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
CID 163804710
CID 163804710
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (1R,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98337775
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 43883164) is ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCOC(=O)C1C2CC3C(OC(=O)C31)C2Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is AMASPLZPRDYVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4S/c1-2-21-16(19)13-11-7-10-12(13)17(20)22-14(10)15(11)23-9-5-3-8(18)4-6-9/h3-6,10-15H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 43883164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).