(2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol

C13H26O4 — CID 134855284

IUPAC(2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol
SMILESC[C@@H]([C@H](O)[C@H](C)CO)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C13H26O4/c1-8(6-14)11(15)10(3)12-9(2)7-16-13(4,5)17-12/h8-12,14-15H,6-7H2,1-5H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyAJUUJGGMZWLWLZ-RMPHRYRLSA-N
MW246.35 g/mol
LogP1.40
Rot. Bonds4

About (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol

(2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol (PubChem CID 134855284) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol
PubChem CID134855284
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol
SMILESC[C@@H]([C@H](O)[C@H](C)CO)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C13H26O4/c1-8(6-14)11(15)10(3)12-9(2)7-16-13(4,5)17-12/h8-12,14-15H,6-7H2,1-5H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyAJUUJGGMZWLWLZ-RMPHRYRLSA-N
XLogP1.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol?
The IUPAC name of (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol (CID 134855284) is (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol.
What is the SMILES notation for (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol?
The canonical SMILES for (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol is C[C@@H]([C@H](O)[C@H](C)CO)[C@@H]1OC(C)(C)OC[C@H]1C.
What is the InChIKey of (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol?
The InChIKey is AJUUJGGMZWLWLZ-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H26O4/c1-8(6-14)11(15)10(3)12-9(2)7-16-13(4,5)17-12/h8-12,14-15H,6-7H2,1-5H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol?
(2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol has a molecular weight of 246.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentane-1,3-diol is sourced from PubChem (CID 134855284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).