[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate

C22H24O5S2 — CID 10993739

IUPAC[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](Sc2ccccc2)[C@H]1Sc1ccccc1
InChIInChI=1S/C22H24O5S2/c1-14-19(26-15(2)23)20(27-16(3)24)21(28-17-10-6-4-7-11-17)22(25-14)29-18-12-8-5-9-13-18/h4-14,19-22H,1-3H3/t14-,19-,20+,21-,22+/m0/s1
InChIKeyXJERAVXPNYHTKI-MVVMWRSVSA-N
MW432.56 g/mol
LogP4.55
Rot. Bonds6

About [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate

[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate (PubChem CID 10993739) has the molecular formula C22H24O5S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
PubChem CID10993739
Molecular FormulaC22H24O5S2
Molecular Weight432.56 g/mol
Exact Mass432.11
IUPAC Name[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](Sc2ccccc2)[C@H]1Sc1ccccc1
InChIInChI=1S/C22H24O5S2/c1-14-19(26-15(2)23)20(27-16(3)24)21(28-17-10-6-4-7-11-17)22(25-14)29-18-12-8-5-9-13-18/h4-14,19-22H,1-3H3/t14-,19-,20+,21-,22+/m0/s1
InChIKeyXJERAVXPNYHTKI-MVVMWRSVSA-N
XLogP4.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
[3,4,5-Triacetyloxy-6-(phenyldisulfanyl)oxan-2-yl]methyl acetate
CID 268068
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-fluorophenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135034414
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
CID 42639671

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate (CID 10993739) is [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](Sc2ccccc2)[C@H]1Sc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate?
The InChIKey is XJERAVXPNYHTKI-MVVMWRSVSA-N. The full InChI is InChI=1S/C22H24O5S2/c1-14-19(26-15(2)23)20(27-16(3)24)21(28-17-10-6-4-7-11-17)22(25-14)29-18-12-8-5-9-13-18/h4-14,19-22H,1-3H3/t14-,19-,20+,21-,22+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate?
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate has a molecular weight of 432.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate is sourced from PubChem (CID 10993739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).