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

C16H22O3S — CID 12014030

IUPAC[(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](Sc2ccccc2)C(C)(C)O[C@H]1C
InChIInChI=1S/C16H22O3S/c1-11-14(18-12(2)17)10-15(16(3,4)19-11)20-13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3/t11-,14+,15+/m0/s1
InChIKeyDQYQEHYWDPPAGN-NILFDRSVSA-N
MW294.42 g/mol
LogP3.67
Rot. Bonds3

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

[(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate (PubChem CID 12014030) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate
PubChem CID12014030
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name[(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](Sc2ccccc2)C(C)(C)O[C@H]1C
InChIInChI=1S/C16H22O3S/c1-11-14(18-12(2)17)10-15(16(3,4)19-11)20-13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3/t11-,14+,15+/m0/s1
InChIKeyDQYQEHYWDPPAGN-NILFDRSVSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate 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
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
[(2S,3S,4R,5S,6R)-4-acetyloxy-2-methyl-5,6-bis(phenylsulfanyl)oxan-3-yl] acetate
CID 10993739
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905
4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-phenylsulfanyloxan-3-yl] acetate
CID 10451655
Phenyl 2,3,4,6-Tetra-O-acetyl-1-thio-|A-D-mannopyranoside
CID 10993883
Phenyl 2,3,4-tri-O-acetyl-a-L-thiorhamnopyranoside
CID 11188229

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate (CID 12014030) is [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](Sc2ccccc2)C(C)(C)O[C@H]1C.
What is the InChIKey of [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is DQYQEHYWDPPAGN-NILFDRSVSA-N. The full InChI is InChI=1S/C16H22O3S/c1-11-14(18-12(2)17)10-15(16(3,4)19-11)20-13-8-6-5-7-9-13/h5-9,11,14-15H,10H2,1-4H3/t11-,14+,15+/m0/s1.
What are the key properties of [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate?
[(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 294.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-2,6,6-trimethyl-5-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 12014030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).