[(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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Related Compounds

[4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxycyclohexyl] 4-(oxiran-2-ylmethoxymethyl)benzoate
CID 58090370
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone
CID 155043251
[(2R,3S)-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 175638975
[(3S,5R,6R)-5,6-dibenzoyloxyoxan-3-yl] benzoate
CID 15870520
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(2R,4R)-4-bromo-2-(phenylmethoxymethyl)oxolane
CID 11086853
[(3S,5S)-5-phenyloxolan-3-yl] benzoate
CID 101478527
CID 87858468
CID 87858468
[6-[3,4,5-tris(phenylmethoxy)benzoyl]oxyoxan-3-yl] 3,5-dihydroxy-4-phenylmethoxybenzoate
CID 140617297
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959

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).