[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate

C18H20O10 — CID 53496773

IUPAC[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2O)OC[C@H]1OC(C)=O
InChIInChI=1S/C18H20O10/c1-9(19)25-14-8-24-18(16(27-11(3)21)15(14)26-10(2)20)28-17(23)12-6-4-5-7-13(12)22/h4-7,14-16,18,22H,8H2,1-3H3/t14-,15+,16-,18+/m1/s1
InChIKeyUKZPUXRGNZFDJL-HPFXQQBRSA-N
MW396.35 g/mol
LogP0.70
Rot. Bonds5

About [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate

[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate (PubChem CID 53496773) has the molecular formula C18H20O10 and a molecular weight of 396.35 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate
PubChem CID53496773
Molecular FormulaC18H20O10
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Name[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2O)OC[C@H]1OC(C)=O
InChIInChI=1S/C18H20O10/c1-9(19)25-14-8-24-18(16(27-11(3)21)15(14)26-10(2)20)28-17(23)12-6-4-5-7-13(12)22/h4-7,14-16,18,22H,8H2,1-3H3/t14-,15+,16-,18+/m1/s1
InChIKeyUKZPUXRGNZFDJL-HPFXQQBRSA-N
XLogP0.70
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate (CID 53496773) is [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2O)OC[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate?
The InChIKey is UKZPUXRGNZFDJL-HPFXQQBRSA-N. The full InChI is InChI=1S/C18H20O10/c1-9(19)25-14-8-24-18(16(27-11(3)21)15(14)26-10(2)20)28-17(23)12-6-4-5-7-13(12)22/h4-7,14-16,18,22H,8H2,1-3H3/t14-,15+,16-,18+/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate?
[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate has a molecular weight of 396.35 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 53496773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).