[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate

C16H20O5S2 — CID 144905681

IUPAC[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCO[C@@H]1OC(COC(=O)c2ccc(C)cc2)C[C@H]1OC(=S)SC
InChIInChI=1S/C16H20O5S2/c1-10-4-6-11(7-5-10)14(17)19-9-12-8-13(15(18-2)20-12)21-16(22)23-3/h4-7,12-13,15H,8-9H2,1-3H3/t12?,13-,15-/m1/s1
InChIKeyRTDUAKQOBQIISB-JYRZLJSNSA-N
MW356.47 g/mol
LogP2.95
Rot. Bonds5

About [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate

[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 144905681) has the molecular formula C16H20O5S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID144905681
Molecular FormulaC16H20O5S2
Molecular Weight356.47 g/mol
Exact Mass356.08
IUPAC Name[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCO[C@@H]1OC(COC(=O)c2ccc(C)cc2)C[C@H]1OC(=S)SC
InChIInChI=1S/C16H20O5S2/c1-10-4-6-11(7-5-10)14(17)19-9-12-8-13(15(18-2)20-12)21-16(22)23-3/h4-7,12-13,15H,8-9H2,1-3H3/t12?,13-,15-/m1/s1
InChIKeyRTDUAKQOBQIISB-JYRZLJSNSA-N
XLogP2.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2R,3R,4R,5R)-5-methoxy-3,4-bis(methylsulfanylcarbothioyloxy)oxolan-2-yl]methyl 4-methylbenzoate;[(2S,5R)-5-methoxy-2,5-dihydrofuran-2-yl]methyl 4-methylbenzoate
CID 162052417
[(2S,4R,5S)-4-hydroxy-5-methoxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 67760613
[(2S,3R)-5-methoxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 10992623
[(3R,5R)-3-methoxy-5-(methoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate;4-methylbenzaldehyde
CID 142541640
[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
[(2R,3S,5R)-5-carbamothioyl-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 13009532
[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11144948
[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 159986412
[(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-yl] benzoate
CID 178184680
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate (CID 144905681) is [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate is CO[C@@H]1OC(COC(=O)c2ccc(C)cc2)C[C@H]1OC(=S)SC.
What is the InChIKey of [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is RTDUAKQOBQIISB-JYRZLJSNSA-N. The full InChI is InChI=1S/C16H20O5S2/c1-10-4-6-11(7-5-10)14(17)19-9-12-8-13(15(18-2)20-12)21-16(22)23-3/h4-7,12-13,15H,8-9H2,1-3H3/t12?,13-,15-/m1/s1.
What are the key properties of [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate?
[(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 356.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-methoxy-4-methylsulfanylcarbothioyloxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 144905681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).