(1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C15H13ClO3S — CID 124771137

IUPAC(1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]3C[C@@H]([C@H](Sc4ccccc4)[C@H]3Cl)[C@@H]12
InChIInChI=1S/C15H13ClO3S/c16-12-8-6-9(11-10(8)14(17)19-15(11)18)13(12)20-7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9-,10+,11-,12+,13+/m1/s1
InChIKeyGDDMWAGYCZBBJZ-QKFSQAGISA-N
MW308.79 g/mol
LogP2.72
Rot. Bonds2

About (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124771137) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124771137
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name(1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1OC(=O)[C@H]2[C@H]3C[C@@H]([C@H](Sc4ccccc4)[C@H]3Cl)[C@@H]12
InChIInChI=1S/C15H13ClO3S/c16-12-8-6-9(11-10(8)14(17)19-15(11)18)13(12)20-7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9-,10+,11-,12+,13+/m1/s1
InChIKeyGDDMWAGYCZBBJZ-QKFSQAGISA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
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(1R,2R,3R,6S,7S,9R)-2-(4-chlorophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
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(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124771137) is (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1OC(=O)[C@H]2[C@H]3C[C@@H]([C@H](Sc4ccccc4)[C@H]3Cl)[C@@H]12.
What is the InChIKey of (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is GDDMWAGYCZBBJZ-QKFSQAGISA-N. The full InChI is InChI=1S/C15H13ClO3S/c16-12-8-6-9(11-10(8)14(17)19-15(11)18)13(12)20-7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8-,9-,10+,11-,12+,13+/m1/s1.
What are the key properties of (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 308.79 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124771137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).