(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one

C27H28O6 — CID 11476413

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one
SMILESO=C1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28O6/c28-16-23-24(30-17-20-10-4-1-5-11-20)25(31-18-21-12-6-2-7-13-21)26(27(29)33-23)32-19-22-14-8-3-9-15-22/h1-15,23-26,28H,16-19H2/t23-,24-,25+,26-/m1/s1
InChIKeyXMZVKPUOVUMSAS-FXSWLTOZSA-N
MW448.51 g/mol
LogP3.66
Rot. Bonds10

About (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one

(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one (PubChem CID 11476413) has the molecular formula C27H28O6 and a molecular weight of 448.51 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one
PubChem CID11476413
Molecular FormulaC27H28O6
Molecular Weight448.51 g/mol
Exact Mass448.19
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one
SMILESO=C1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H28O6/c28-16-23-24(30-17-20-10-4-1-5-11-20)25(31-18-21-12-6-2-7-13-21)26(27(29)33-23)32-19-22-14-8-3-9-15-22/h1-15,23-26,28H,16-19H2/t23-,24-,25+,26-/m1/s1
InChIKeyXMZVKPUOVUMSAS-FXSWLTOZSA-N
XLogP3.66
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one (CID 11476413) is (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one is O=C1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one?
The InChIKey is XMZVKPUOVUMSAS-FXSWLTOZSA-N. The full InChI is InChI=1S/C27H28O6/c28-16-23-24(30-17-20-10-4-1-5-11-20)25(31-18-21-12-6-2-7-13-21)26(27(29)33-23)32-19-22-14-8-3-9-15-22/h1-15,23-26,28H,16-19H2/t23-,24-,25+,26-/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one?
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one has a molecular weight of 448.51 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-one is sourced from PubChem (CID 11476413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).