S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate

C23H22O4S — CID 11143718

IUPACS-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
SMILESC[C@@H]1C(=O)[C@H](O[C@H](C)c2ccccc2)[C@@H]2C=C(SC(=O)c3ccccc3)[C@H]1O2
InChIInChI=1S/C23H22O4S/c1-14-20(24)22(26-15(2)16-9-5-3-6-10-16)18-13-19(21(14)27-18)28-23(25)17-11-7-4-8-12-17/h3-15,18,21-22H,1-2H3/t14-,15-,18+,21+,22-/m1/s1
InChIKeyUBHYJGFTNPPUGK-PLMKMBQPSA-N
MW394.49 g/mol
LogP4.58
Rot. Bonds5

About S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate

S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate (PubChem CID 11143718) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
PubChem CID11143718
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC NameS-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
SMILESC[C@@H]1C(=O)[C@H](O[C@H](C)c2ccccc2)[C@@H]2C=C(SC(=O)c3ccccc3)[C@H]1O2
InChIInChI=1S/C23H22O4S/c1-14-20(24)22(26-15(2)16-9-5-3-6-10-16)18-13-19(21(14)27-18)28-23(25)17-11-7-4-8-12-17/h3-15,18,21-22H,1-2H3/t14-,15-,18+,21+,22-/m1/s1
InChIKeyUBHYJGFTNPPUGK-PLMKMBQPSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate with MolForge

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Related Compounds

[(1R,6S)-6-benzoyloxy-5-oxocyclohex-3-en-1-yl] benzoate
CID 10404740
S-[(1S,2R,5S)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
CID 101033386
S-[(1R,2S,5R)-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate
CID 101033387
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
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
Dimethoxy(dihydro)chalcone
CID 86091641
[(3R,4S,5R,6S)-5-acetyloxy-4-benzoyloxy-6-propan-2-ylsulfanyloxan-3-yl] benzoate
CID 90847284
(2R,3R)-1-phenyl-2,3-bis(phenylmethoxy)pentane-1,4-dione
CID 134837602
[(3R,4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate
CID 134971323
[(4R,6S)-3-benzoyloxy-6-ethylsulfanyl-2-methyloxan-4-yl] benzoate
CID 134971548

Frequently Asked Questions

What is the IUPAC name of S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate?
The IUPAC name of 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) is S-[(1S,2R,4S,5S)-4-methyl-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,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate?
The canonical SMILES for S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate is C[C@@H]1C(=O)[C@H](O[C@H](C)c2ccccc2)[C@@H]2C=C(SC(=O)c3ccccc3)[C@H]1O2.
What is the InChIKey of S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate?
The InChIKey is UBHYJGFTNPPUGK-PLMKMBQPSA-N. The full InChI is InChI=1S/C23H22O4S/c1-14-20(24)22(26-15(2)16-9-5-3-6-10-16)18-13-19(21(14)27-18)28-23(25)17-11-7-4-8-12-17/h3-15,18,21-22H,1-2H3/t14-,15-,18+,21+,22-/m1/s1.
What are the key properties of S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate?
S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate has a molecular weight of 394.49 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1S,2R,4S,5S)-4-methyl-3-oxo-2-[(1R)-1-phenylethoxy]-8-oxabicyclo[3.2.1]oct-6-en-6-yl] benzenecarbothioate is sourced from PubChem (CID 11143718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).