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

C7H14O3 — CID 70592812

IUPAC(2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol
SMILESCC[C@H]1OC[C@H](O)[C@@H](C)O1
InChIInChI=1S/C7H14O3/c1-3-7-9-4-6(8)5(2)10-7/h5-8H,3-4H2,1-2H3/t5-,6+,7+/m1/s1
InChIKeyNMUSGZLGOXSCIX-VQVTYTSYSA-N
MW146.19 g/mol
LogP0.52
Rot. Bonds1

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

(2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol (PubChem CID 70592812) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol
PubChem CID70592812
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name(2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol
SMILESCC[C@H]1OC[C@H](O)[C@@H](C)O1
InChIInChI=1S/C7H14O3/c1-3-7-9-4-6(8)5(2)10-7/h5-8H,3-4H2,1-2H3/t5-,6+,7+/m1/s1
InChIKeyNMUSGZLGOXSCIX-VQVTYTSYSA-N
XLogP0.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol?
The IUPAC name of (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol (CID 70592812) is (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol?
The canonical SMILES for (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol is CC[C@H]1OC[C@H](O)[C@@H](C)O1.
What is the InChIKey of (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol?
The InChIKey is NMUSGZLGOXSCIX-VQVTYTSYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-7-9-4-6(8)5(2)10-7/h5-8H,3-4H2,1-2H3/t5-,6+,7+/m1/s1.
What are the key properties of (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol?
(2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol has a molecular weight of 146.19 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-ethyl-4-methyl-1,3-dioxan-5-ol is sourced from PubChem (CID 70592812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).