[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate

C24H28O6S — CID 138981486

IUPAC[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCCS[C@@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C24H28O6S/c1-4-31-24-22(27-15-18-11-7-5-8-12-18)21(29-17(3)25)20(16(2)28-24)30-23(26)19-13-9-6-10-14-19/h5-14,16,20-22,24H,4,15H2,1-3H3/t16?,20-,21?,22?,24+/m1/s1
InChIKeyNVYYVKASAVUJJV-JRQLHVNPSA-N
MW444.55 g/mol
LogP4.23
Rot. Bonds8

About [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate

[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 138981486) has the molecular formula C24H28O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
PubChem CID138981486
Molecular FormulaC24H28O6S
Molecular Weight444.55 g/mol
Exact Mass444.16
IUPAC Name[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
SMILESCCS[C@@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C24H28O6S/c1-4-31-24-22(27-15-18-11-7-5-8-12-18)21(29-17(3)25)20(16(2)28-24)30-23(26)19-13-9-6-10-14-19/h5-14,16,20-22,24H,4,15H2,1-3H3/t16?,20-,21?,22?,24+/m1/s1
InChIKeyNVYYVKASAVUJJV-JRQLHVNPSA-N
XLogP4.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2S,3S,4R,5R,6S)-5-acetyloxy-6-bromo-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 101152536
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate
CID 11114935
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937432
methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] 4-methylbenzoate
CID 171124235
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
[(2S,3R,4R,5S,6R)-5-[(4-chlorophenyl)methoxy]-6-ethylsulfanyl-4-(imidazole-1-carbothioyloxy)-2-methyloxan-3-yl] benzoate
CID 11706610
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-ethylsulfanyl-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 10322670

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate (CID 138981486) is [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate is CCS[C@@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(OC(C)=O)C1OCc1ccccc1.
What is the InChIKey of [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is NVYYVKASAVUJJV-JRQLHVNPSA-N. The full InChI is InChI=1S/C24H28O6S/c1-4-31-24-22(27-15-18-11-7-5-8-12-18)21(29-17(3)25)20(16(2)28-24)30-23(26)19-13-9-6-10-14-19/h5-14,16,20-22,24H,4,15H2,1-3H3/t16?,20-,21?,22?,24+/m1/s1.
What are the key properties of [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate?
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 444.55 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 138981486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).