S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate

C22H20O4S — CID 101033386

IUPACS-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
SMILESC[C@@H](O[C@H]1C(=O)C[C@@H]2O[C@H]1C=C2SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O4S/c1-14(15-8-4-2-5-9-15)25-21-17(23)12-18-20(13-19(21)26-18)27-22(24)16-10-6-3-7-11-16/h2-11,13-14,18-19,21H,12H2,1H3/t14-,18+,19+,21+/m1/s1
InChIKeyRCFGYVUJDRUBKU-MMCAFHBRSA-N
MW380.47 g/mol
LogP4.33
Rot. Bonds5

About S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate

S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate (PubChem CID 101033386) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
PubChem CID101033386
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC NameS-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
SMILESC[C@@H](O[C@H]1C(=O)C[C@@H]2O[C@H]1C=C2SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20O4S/c1-14(15-8-4-2-5-9-15)25-21-17(23)12-18-20(13-19(21)26-18)27-22(24)16-10-6-3-7-11-16/h2-11,13-14,18-19,21H,12H2,1H3/t14-,18+,19+,21+/m1/s1
InChIKeyRCFGYVUJDRUBKU-MMCAFHBRSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate
CID 10404740
2-(Benzyloxy)-1-phenylpropan-1-one
CID 21575173
S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
CID 11143718
S-[(1R,2S,5R)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
CID 101033387
1-Phenyl-2-(1-phenylethoxy)ethanone
CID 53254367
Methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate
CID 138966746
[(2S,4R,5S,6S)-2-ethylsulfanyl-6-methyl-3-oxo-5-prop-2-enoxyoxan-4-yl] benzoate
CID 11416817
trans-4-Benzoyl-2,2-dimethyl-5-phenyl-1,3-dioxolane
CID 12023939
(2,2-Dimethyl-5-phenyl-1,3-dioxolan-4-yl)-phenylmethanone
CID 12504135
cis-4-Benzoyl-2,2-dimethyl-5-phenyl-1,3-dioxolane
CID 12504137
Ethyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate
CID 13741744
[(2R,3R,4S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-oxooxan-2-yl]methyl benzoate
CID 14520416

Frequently Asked Questions

What is the IUPAC name of S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate?
The IUPAC name of S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate (CID 101033386) is S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate.
What is the SMILES notation for S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate?
The canonical SMILES for S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate is C[C@@H](O[C@H]1C(=O)C[C@@H]2O[C@H]1C=C2SC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate?
The InChIKey is RCFGYVUJDRUBKU-MMCAFHBRSA-N. The full InChI is InChI=1S/C22H20O4S/c1-14(15-8-4-2-5-9-15)25-21-17(23)12-18-20(13-19(21)26-18)27-22(24)16-10-6-3-7-11-16/h2-11,13-14,18-19,21H,12H2,1H3/t14-,18+,19+,21+/m1/s1.
What are the key properties of S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate?
S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate has a molecular weight of 380.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate is sourced from PubChem (CID 101033386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).