[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate

C22H32O7S — CID 134837467

IUPAC[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1O[C@@H](Sc2ccccc2)C(O)C(OC(=O)C(C)(C)C)[C@H]1O
InChIInChI=1S/C22H32O7S/c1-21(2,3)19(25)27-12-14-15(23)17(29-20(26)22(4,5)6)16(24)18(28-14)30-13-10-8-7-9-11-13/h7-11,14-18,23-24H,12H2,1-6H3/t14?,15-,16?,17?,18-/m0/s1
InChIKeyYCAOXHKHNQVOLR-FWIYHKBQSA-N
MW440.56 g/mol
LogP2.77
Rot. Bonds5

About [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate

[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134837467) has the molecular formula C22H32O7S and a molecular weight of 440.56 g/mol. Its IUPAC name is [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID134837467
Molecular FormulaC22H32O7S
Molecular Weight440.56 g/mol
Exact Mass440.19
IUPAC Name[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1O[C@@H](Sc2ccccc2)C(O)C(OC(=O)C(C)(C)C)[C@H]1O
InChIInChI=1S/C22H32O7S/c1-21(2,3)19(25)27-12-14-15(23)17(29-20(26)22(4,5)6)16(24)18(28-14)30-13-10-8-7-9-11-13/h7-11,14-18,23-24H,12H2,1-6H3/t14?,15-,16?,17?,18-/m0/s1
InChIKeyYCAOXHKHNQVOLR-FWIYHKBQSA-N
XLogP2.77
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate 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
phenyl thio-beta-D-galactopyranoside
CID 2802071
Npc265687
CID 6364823
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
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
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
(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
1-deoxy-1-(phenylsulfinyl)-2,3,4,6-tetra-O-pivaloyl-beta-D-galactopyranose
CID 10865083

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate (CID 134837467) is [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1O[C@@H](Sc2ccccc2)C(O)C(OC(=O)C(C)(C)C)[C@H]1O.
What is the InChIKey of [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YCAOXHKHNQVOLR-FWIYHKBQSA-N. The full InChI is InChI=1S/C22H32O7S/c1-21(2,3)19(25)27-12-14-15(23)17(29-20(26)22(4,5)6)16(24)18(28-14)30-13-10-8-7-9-11-13/h7-11,14-18,23-24H,12H2,1-6H3/t14?,15-,16?,17?,18-/m0/s1.
What are the key properties of [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
[(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 440.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134837467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).