[(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate

C21H22O14S2 — CID 71717837

IUPAC[(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate
SMILESCO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O14S2/c1-30-21-18(34-20(23)14-10-6-3-7-11-14)17(33-19(22)13-8-4-2-5-9-13)16(35-37(27,28)29)15(32-21)12-31-36(24,25)26/h2-11,15-18,21H,12H2,1H3,(H,24,25,26)(H,27,28,29)/t15-,16+,17-,18-,21+/m0/s1
InChIKeyMAOIOOBWDWIHAO-VPMQLGLMSA-N
MW562.53 g/mol
LogP0.82
Rot. Bonds10

About [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate

[(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate (PubChem CID 71717837) has the molecular formula C21H22O14S2 and a molecular weight of 562.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate
PubChem CID71717837
Molecular FormulaC21H22O14S2
Molecular Weight562.53 g/mol
Exact Mass562.05
IUPAC Name[(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate
SMILESCO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H22O14S2/c1-30-21-18(34-20(23)14-10-6-3-7-11-14)17(33-19(22)13-8-4-2-5-9-13)16(35-37(27,28)29)15(32-21)12-31-36(24,25)26/h2-11,15-18,21H,12H2,1H3,(H,24,25,26)(H,27,28,29)/t15-,16+,17-,18-,21+/m0/s1
InChIKeyMAOIOOBWDWIHAO-VPMQLGLMSA-N
XLogP0.82
TPSA198.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate (CID 71717837) is [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate is CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate?
The InChIKey is MAOIOOBWDWIHAO-VPMQLGLMSA-N. The full InChI is InChI=1S/C21H22O14S2/c1-30-21-18(34-20(23)14-10-6-3-7-11-14)17(33-19(22)13-8-4-2-5-9-13)16(35-37(27,28)29)15(32-21)12-31-36(24,25)26/h2-11,15-18,21H,12H2,1H3,(H,24,25,26)(H,27,28,29)/t15-,16+,17-,18-,21+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate?
[(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate has a molecular weight of 562.53 g/mol, XLogP of 0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 71717837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).