[(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate

C22H22O4S — CID 22824115

IUPAC[(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate
SMILESO=C(O[C@H]1CC(=O)C2(SCc3ccccc3)COCC[C@H]12)c1ccccc1
InChIInChI=1S/C22H22O4S/c23-20-13-19(26-21(24)17-9-5-2-6-10-17)18-11-12-25-15-22(18,20)27-14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19+,22?/m1/s1
InChIKeyRKYNVRJOBALDDT-DKPCLATOSA-N
MW382.48 g/mol
LogP3.89
Rot. Bonds5

About [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate

[(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate (PubChem CID 22824115) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate.

Molecular Properties

Compound Name[(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate
PubChem CID22824115
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name[(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate
SMILESO=C(O[C@H]1CC(=O)C2(SCc3ccccc3)COCC[C@H]12)c1ccccc1
InChIInChI=1S/C22H22O4S/c23-20-13-19(26-21(24)17-9-5-2-6-10-17)18-11-12-25-15-22(18,20)27-14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19+,22?/m1/s1
InChIKeyRKYNVRJOBALDDT-DKPCLATOSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate?
The IUPAC name of [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate (CID 22824115) is [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate.
What is the SMILES notation for [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate?
The canonical SMILES for [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate is O=C(O[C@H]1CC(=O)C2(SCc3ccccc3)COCC[C@H]12)c1ccccc1.
What is the InChIKey of [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate?
The InChIKey is RKYNVRJOBALDDT-DKPCLATOSA-N. The full InChI is InChI=1S/C22H22O4S/c23-20-13-19(26-21(24)17-9-5-2-6-10-17)18-11-12-25-15-22(18,20)27-14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19+,22?/m1/s1.
What are the key properties of [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate?
[(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate has a molecular weight of 382.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S)-7a-benzylsulfanyl-7-oxo-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-5-yl] benzoate is sourced from PubChem (CID 22824115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).