[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate

C14H18O6 — CID 102458438

IUPAC[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
SMILESCO[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC
InChIInChI=1S/C14H18O6/c1-17-12-11(15)10(8-19-14(12)18-2)20-13(16)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12-,14+/m1/s1
InChIKeyPPUZYVYDBMJWLI-CZXHOFHRSA-N
MW282.29 g/mol
LogP0.59
Rot. Bonds4

About [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate

[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate (PubChem CID 102458438) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
PubChem CID102458438
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate
SMILESCO[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC
InChIInChI=1S/C14H18O6/c1-17-12-11(15)10(8-19-14(12)18-2)20-13(16)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12-,14+/m1/s1
InChIKeyPPUZYVYDBMJWLI-CZXHOFHRSA-N
XLogP0.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate (CID 102458438) is [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate is CO[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC.
What is the InChIKey of [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate?
The InChIKey is PPUZYVYDBMJWLI-CZXHOFHRSA-N. The full InChI is InChI=1S/C14H18O6/c1-17-12-11(15)10(8-19-14(12)18-2)20-13(16)9-6-4-3-5-7-9/h3-7,10-12,14-15H,8H2,1-2H3/t10-,11+,12-,14+/m1/s1.
What are the key properties of [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate?
[(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate has a molecular weight of 282.29 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6S)-4-hydroxy-5,6-dimethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 102458438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).