[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate

C23H26O7S — CID 11091559

IUPAC[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate
SMILESCC(C)S[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H26O7S/c1-14(2)31-23-20(30-22(27)16-11-7-4-8-12-16)18(25)19(17(13-24)28-23)29-21(26)15-9-5-3-6-10-15/h3-12,14,17-20,23-25H,13H2,1-2H3/t17-,18+,19+,20-,23+/m1/s1
InChIKeyXKRWIAZOJDSGSQ-IFUXXNRASA-N
MW446.52 g/mol
LogP2.66
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate (PubChem CID 11091559) has the molecular formula C23H26O7S and a molecular weight of 446.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate
PubChem CID11091559
Molecular FormulaC23H26O7S
Molecular Weight446.52 g/mol
Exact Mass446.14
IUPAC Name[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate
SMILESCC(C)S[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H26O7S/c1-14(2)31-23-20(30-22(27)16-11-7-4-8-12-16)18(25)19(17(13-24)28-23)29-21(26)15-9-5-3-6-10-15/h3-12,14,17-20,23-25H,13H2,1-2H3/t17-,18+,19+,20-,23+/m1/s1
InChIKeyXKRWIAZOJDSGSQ-IFUXXNRASA-N
XLogP2.66
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate 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

[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,3S,4S,5R,6S)-5-benzoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-6-propan-2-ylsulfanyl-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 11814755
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 175187901
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate (CID 11091559) is [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate is CC(C)S[C@@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate?
The InChIKey is XKRWIAZOJDSGSQ-IFUXXNRASA-N. The full InChI is InChI=1S/C23H26O7S/c1-14(2)31-23-20(30-22(27)16-11-7-4-8-12-16)18(25)19(17(13-24)28-23)29-21(26)15-9-5-3-6-10-15/h3-12,14,17-20,23-25H,13H2,1-2H3/t17-,18+,19+,20-,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate?
[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate has a molecular weight of 446.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 11091559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).