[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate

C15H20O6 — CID 90733284

IUPAC[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
SMILESCOC1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](OC)[C@H]1O
InChIInChI=1S/C15H20O6/c1-9-12(13(18-2)11(16)15(19-3)20-9)21-14(17)10-7-5-4-6-8-10/h4-9,11-13,15-16H,1-3H3/t9-,11-,12-,13-,15?/m1/s1
InChIKeyQZECQFZJVQHAJZ-FASZPHOHSA-N
MW296.32 g/mol
LogP0.98
Rot. Bonds4

About [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate

[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate (PubChem CID 90733284) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
PubChem CID90733284
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate
SMILESCOC1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](OC)[C@H]1O
InChIInChI=1S/C15H20O6/c1-9-12(13(18-2)11(16)15(19-3)20-9)21-14(17)10-7-5-4-6-8-10/h4-9,11-13,15-16H,1-3H3/t9-,11-,12-,13-,15?/m1/s1
InChIKeyQZECQFZJVQHAJZ-FASZPHOHSA-N
XLogP0.98
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate (CID 90733284) is [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate is COC1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](OC)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate?
The InChIKey is QZECQFZJVQHAJZ-FASZPHOHSA-N. The full InChI is InChI=1S/C15H20O6/c1-9-12(13(18-2)11(16)15(19-3)20-9)21-14(17)10-7-5-4-6-8-10/h4-9,11-13,15-16H,1-3H3/t9-,11-,12-,13-,15?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate has a molecular weight of 296.32 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-hydroxy-4,6-dimethoxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 90733284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).