(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol

C12H16O4 — CID 11736231

IUPAC(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
SMILESC[C@]1(O)CO[C@H](c2ccccc2)O[C@@H]1CO
InChIInChI=1S/C12H16O4/c1-12(14)8-15-11(16-10(12)7-13)9-5-3-2-4-6-9/h2-6,10-11,13-14H,7-8H2,1H3/t10-,11+,12+/m1/s1
InChIKeyJHJFGCPLHDPBDJ-WOPDTQHZSA-N
MW224.26 g/mol
LogP0.84
Rot. Bonds2

About (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol

(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol (PubChem CID 11736231) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
PubChem CID11736231
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
SMILESC[C@]1(O)CO[C@H](c2ccccc2)O[C@@H]1CO
InChIInChI=1S/C12H16O4/c1-12(14)8-15-11(16-10(12)7-13)9-5-3-2-4-6-9/h2-6,10-11,13-14H,7-8H2,1H3/t10-,11+,12+/m1/s1
InChIKeyJHJFGCPLHDPBDJ-WOPDTQHZSA-N
XLogP0.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol (CID 11736231) is (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol is C[C@]1(O)CO[C@H](c2ccccc2)O[C@@H]1CO.
What is the InChIKey of (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is JHJFGCPLHDPBDJ-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H16O4/c1-12(14)8-15-11(16-10(12)7-13)9-5-3-2-4-6-9/h2-6,10-11,13-14H,7-8H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol?
(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 224.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 11736231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).