[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate

C17H22O4S — CID 102161094

IUPAC[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1CC[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C17H22O4S/c1-12(18)8-10-16(19)21-15-9-11-17(20-13(15)2)22-14-6-4-3-5-7-14/h3-7,13,15,17H,8-11H2,1-2H3/t13-,15-,17-/m0/s1
InChIKeyOEJKRGGQWQTUGR-QRTARXTBSA-N
MW322.43 g/mol
LogP3.58
Rot. Bonds6

About [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate

[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate (PubChem CID 102161094) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate
PubChem CID102161094
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1CC[C@H](Sc2ccccc2)O[C@H]1C
InChIInChI=1S/C17H22O4S/c1-12(18)8-10-16(19)21-15-9-11-17(20-13(15)2)22-14-6-4-3-5-7-14/h3-7,13,15,17H,8-11H2,1-2H3/t13-,15-,17-/m0/s1
InChIKeyOEJKRGGQWQTUGR-QRTARXTBSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
[(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
9-Methyl-9-(phenylsulfanylmethyl)-7,10,11-trioxaspiro[5.5]undecan-3-one
CID 11312870
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
[(3R,6S)-4,5-diacetyloxy-6-(4-fluorophenyl)sulfanyloxan-3-yl] acetate
CID 135034425
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
[(2R,3S,5R)-3,5-diacetyloxy-6,6-bis(phenylsulfanyl)hexan-2-yl] acetate
CID 42639671
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate (CID 102161094) is [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1CC[C@H](Sc2ccccc2)O[C@H]1C.
What is the InChIKey of [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate?
The InChIKey is OEJKRGGQWQTUGR-QRTARXTBSA-N. The full InChI is InChI=1S/C17H22O4S/c1-12(18)8-10-16(19)21-15-9-11-17(20-13(15)2)22-14-6-4-3-5-7-14/h3-7,13,15,17H,8-11H2,1-2H3/t13-,15-,17-/m0/s1.
What are the key properties of [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate?
[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate has a molecular weight of 322.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 102161094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).