[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate

C16H20O6S2 — CID 134844825

IUPAC[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate
SMILESCSC(=O)OC1C(Sc2ccccc2)[C@H](O)OC(C)[C@H]1OC(C)=O
InChIInChI=1S/C16H20O6S2/c1-9-12(21-10(2)17)13(22-16(19)23-3)14(15(18)20-9)24-11-7-5-4-6-8-11/h4-9,12-15,18H,1-3H3/t9?,12-,13?,14?,15-/m1/s1
InChIKeyYSJJUTBESYQWEG-GKGHAMHASA-N
MW372.46 g/mol
LogP2.68
Rot. Bonds4

About [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate

[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate (PubChem CID 134844825) has the molecular formula C16H20O6S2 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate
PubChem CID134844825
Molecular FormulaC16H20O6S2
Molecular Weight372.46 g/mol
Exact Mass372.07
IUPAC Name[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate
SMILESCSC(=O)OC1C(Sc2ccccc2)[C@H](O)OC(C)[C@H]1OC(C)=O
InChIInChI=1S/C16H20O6S2/c1-9-12(21-10(2)17)13(22-16(19)23-3)14(15(18)20-9)24-11-7-5-4-6-8-11/h4-9,12-15,18H,1-3H3/t9?,12-,13?,14?,15-/m1/s1
InChIKeyYSJJUTBESYQWEG-GKGHAMHASA-N
XLogP2.68
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
CID 58766983
[(3S,4S,6S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 91104690
[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71486314
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 10979133
[(3S,6R)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 129095023
[(3S,4S)-4,5-diacetyloxy-6-hydroxy-2-methyloxan-3-yl] acetate
CID 71121686
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102177734

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate (CID 134844825) is [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate is CSC(=O)OC1C(Sc2ccccc2)[C@H](O)OC(C)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is YSJJUTBESYQWEG-GKGHAMHASA-N. The full InChI is InChI=1S/C16H20O6S2/c1-9-12(21-10(2)17)13(22-16(19)23-3)14(15(18)20-9)24-11-7-5-4-6-8-11/h4-9,12-15,18H,1-3H3/t9?,12-,13?,14?,15-/m1/s1.
What are the key properties of [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate?
[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 372.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 134844825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).