[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate

C21H24O4S — CID 101018955

IUPAC[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](C)OC1Sc1ccccc1
InChIInChI=1S/C21H24O4S/c1-15-19(23-14-17-9-5-3-6-10-17)13-20(25-16(2)22)21(24-15)26-18-11-7-4-8-12-18/h3-12,15,19-21H,13-14H2,1-2H3/t15-,19+,20-,21?/m1/s1
InChIKeyQHRQFHGDABOPMI-YVSPWKMDSA-N
MW372.49 g/mol
LogP4.43
Rot. Bonds6

About [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate

[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate (PubChem CID 101018955) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
PubChem CID101018955
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](C)OC1Sc1ccccc1
InChIInChI=1S/C21H24O4S/c1-15-19(23-14-17-9-5-3-6-10-17)13-20(25-16(2)22)21(24-15)26-18-11-7-4-8-12-18/h3-12,15,19-21H,13-14H2,1-2H3/t15-,19+,20-,21?/m1/s1
InChIKeyQHRQFHGDABOPMI-YVSPWKMDSA-N
XLogP4.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
[(2R,3S,4R,5S,6R)-4,5,6-tris(phenylmethoxy)-2-phenylsulfanyloxepan-3-yl] acetate
CID 11570600
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
CID 71613613
[(2R,3S,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxy-2-phenylsulfanyloxepan-3-yl] acetate
CID 58510395
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate (CID 101018955) is [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1C[C@H](OCc2ccccc2)[C@@H](C)OC1Sc1ccccc1.
What is the InChIKey of [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is QHRQFHGDABOPMI-YVSPWKMDSA-N. The full InChI is InChI=1S/C21H24O4S/c1-15-19(23-14-17-9-5-3-6-10-17)13-20(25-16(2)22)21(24-15)26-18-11-7-4-8-12-18/h3-12,15,19-21H,13-14H2,1-2H3/t15-,19+,20-,21?/m1/s1.
What are the key properties of [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate?
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 372.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 101018955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).