[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

C26H30O12S — CID 25179521

IUPAC[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C26H30O12S/c27-11-15-17(29)21(37-23(33)13-7-3-1-4-8-13)19(31)25(35-15)39-26-20(32)22(18(30)16(12-28)36-26)38-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17+,18+,19-,20-,21+,22+,25+,26+/m1/s1
InChIKeyPHWXOBJJQXNLDE-GQRLXQDPSA-N
MW566.58 g/mol
LogP-0.95
Rot. Bonds8

About [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate (PubChem CID 25179521) has the molecular formula C26H30O12S and a molecular weight of 566.58 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
PubChem CID25179521
Molecular FormulaC26H30O12S
Molecular Weight566.58 g/mol
Exact Mass566.15
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C26H30O12S/c27-11-15-17(29)21(37-23(33)13-7-3-1-4-8-13)19(31)25(35-15)39-26-20(32)22(18(30)16(12-28)36-26)38-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17+,18+,19-,20-,21+,22+,25+,26+/m1/s1
InChIKeyPHWXOBJJQXNLDE-GQRLXQDPSA-N
XLogP-0.95
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate (CID 25179521) is [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate is O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The InChIKey is PHWXOBJJQXNLDE-GQRLXQDPSA-N. The full InChI is InChI=1S/C26H30O12S/c27-11-15-17(29)21(37-23(33)13-7-3-1-4-8-13)19(31)25(35-15)39-26-20(32)22(18(30)16(12-28)36-26)38-24(34)14-9-5-2-6-10-14/h1-10,15-22,25-32H,11-12H2/t15-,16-,17+,18+,19-,20-,21+,22+,25+,26+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate has a molecular weight of 566.58 g/mol, XLogP of -0.95, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 25179521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).