[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C20H22O4 — CID 67078564

IUPAC[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@@H]1CC[C@H](COCc2ccccc2)OC1)c1ccccc1
InChIInChI=1S/C20H22O4/c21-20(17-9-5-2-6-10-17)24-19-12-11-18(23-15-19)14-22-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19-/m1/s1
InChIKeyGYHMJPKWVYCAOP-RTBURBONSA-N
MW326.39 g/mol
LogP3.61
Rot. Bonds6

About [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 67078564) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID67078564
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESO=C(O[C@@H]1CC[C@H](COCc2ccccc2)OC1)c1ccccc1
InChIInChI=1S/C20H22O4/c21-20(17-9-5-2-6-10-17)24-19-12-11-18(23-15-19)14-22-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19-/m1/s1
InChIKeyGYHMJPKWVYCAOP-RTBURBONSA-N
XLogP3.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 67078564) is [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is O=C(O[C@@H]1CC[C@H](COCc2ccccc2)OC1)c1ccccc1.
What is the InChIKey of [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is GYHMJPKWVYCAOP-RTBURBONSA-N. The full InChI is InChI=1S/C20H22O4/c21-20(17-9-5-2-6-10-17)24-19-12-11-18(23-15-19)14-22-13-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2/t18-,19-/m1/s1.
What are the key properties of [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 326.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 67078564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).