[(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate

C15H20O4S — CID 71660695

IUPAC[(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)O[C@H](Sc2ccccc2)C[C@@]1(C)O
InChIInChI=1S/C15H20O4S/c1-10-14(19-11(2)16)15(3,17)9-13(18-10)20-12-7-5-4-6-8-12/h4-8,10,13-14,17H,9H2,1-3H3/t10-,13+,14+,15+/m0/s1
InChIKeyPIHAHASNVKPBDU-CJYSPXJISA-N
MW296.39 g/mol
LogP2.60
Rot. Bonds3

About [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate

[(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 71660695) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID71660695
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name[(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)O[C@H](Sc2ccccc2)C[C@@]1(C)O
InChIInChI=1S/C15H20O4S/c1-10-14(19-11(2)16)15(3,17)9-13(18-10)20-12-7-5-4-6-8-12/h4-8,10,13-14,17H,9H2,1-3H3/t10-,13+,14+,15+/m0/s1
InChIKeyPIHAHASNVKPBDU-CJYSPXJISA-N
XLogP2.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
phenyl thio-beta-D-galactopyranoside
CID 2802071
2-methyl-6-[(E)-3-phenylprop-2-enyl]sulfanyloxane-3,4,5-triol
CID 20258403
Npc265687
CID 6364823
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-(p-tolylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 7315241
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
Phenyl beta-D-thiogalactopyranoside
CID 314404
[(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
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
4-[Methoxy(phenylsulfanyl)methyl]oxan-4-ol
CID 10800955

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate (CID 71660695) is [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](C)O[C@H](Sc2ccccc2)C[C@@]1(C)O.
What is the InChIKey of [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is PIHAHASNVKPBDU-CJYSPXJISA-N. The full InChI is InChI=1S/C15H20O4S/c1-10-14(19-11(2)16)15(3,17)9-13(18-10)20-12-7-5-4-6-8-12/h4-8,10,13-14,17H,9H2,1-3H3/t10-,13+,14+,15+/m0/s1.
What are the key properties of [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate?
[(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 296.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,6R)-4-hydroxy-2,4-dimethyl-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 71660695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).