[(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate

C33H28INO9S — CID 10795097

IUPAC[(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](I)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28INO9S/c34-27-29(44-33(38)24-17-9-3-10-18-24)28(43-32(37)23-15-7-2-8-16-23)26(21-41-31(36)22-13-5-1-6-14-22)42-30(27)35-45(39,40)25-19-11-4-12-20-25/h1-20,26-30,35H,21H2/t26-,27+,28-,29-,30-/m1/s1
InChIKeyXBBFQNDZMVIYBV-ONBQWJCTSA-N
MW741.56 g/mol
LogP4.80
Rot. Bonds10

About [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate (PubChem CID 10795097) has the molecular formula C33H28INO9S and a molecular weight of 741.56 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate
PubChem CID10795097
Molecular FormulaC33H28INO9S
Molecular Weight741.56 g/mol
Exact Mass741.05
IUPAC Name[(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](I)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28INO9S/c34-27-29(44-33(38)24-17-9-3-10-18-24)28(43-32(37)23-15-7-2-8-16-23)26(21-41-31(36)22-13-5-1-6-14-22)42-30(27)35-45(39,40)25-19-11-4-12-20-25/h1-20,26-30,35H,21H2/t26-,27+,28-,29-,30-/m1/s1
InChIKeyXBBFQNDZMVIYBV-ONBQWJCTSA-N
XLogP4.80
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate (CID 10795097) is [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](I)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate?
The InChIKey is XBBFQNDZMVIYBV-ONBQWJCTSA-N. The full InChI is InChI=1S/C33H28INO9S/c34-27-29(44-33(38)24-17-9-3-10-18-24)28(43-32(37)23-15-7-2-8-16-23)26(21-41-31(36)22-13-5-1-6-14-22)42-30(27)35-45(39,40)25-19-11-4-12-20-25/h1-20,26-30,35H,21H2/t26-,27+,28-,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate has a molecular weight of 741.56 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-6-(benzenesulfonamido)-3,4-dibenzoyloxy-5-iodooxan-2-yl]methyl benzoate is sourced from PubChem (CID 10795097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).