(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane

C15H22O3 — CID 70592950

IUPAC(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane
SMILESCC[C@H]1OC[C@@H](OCc2ccccc2)[C@@H](CC)O1
InChIInChI=1S/C15H22O3/c1-3-13-14(11-17-15(4-2)18-13)16-10-12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyYOTWAXDYMZZBCQ-KFWWJZLASA-N
MW250.34 g/mol
LogP3.13
Rot. Bonds5

About (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane

(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane (PubChem CID 70592950) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane.

Molecular Properties

Compound Name(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane
PubChem CID70592950
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane
SMILESCC[C@H]1OC[C@@H](OCc2ccccc2)[C@@H](CC)O1
InChIInChI=1S/C15H22O3/c1-3-13-14(11-17-15(4-2)18-13)16-10-12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1
InChIKeyYOTWAXDYMZZBCQ-KFWWJZLASA-N
XLogP3.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
(2R,3R,5S)-2-ethyl-5-fluoro-4-methyl-3-phenylmethoxyoxolane
CID 122695335
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
(2R,3R,5R)-5-ethyl-3-methyl-4-phenylmethoxyoxolan-2-ol
CID 121322520
(2R,3S,4S,5S,6S)-2-ethyl-3-methyl-6-(2-methylpropyl)-4,5-bis(phenylmethoxy)oxane
CID 118175463
(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 67471371
(3R,4S,5S,6R)-6-ethyl-5-methyl-4-phenylmethoxyoxane-3-carboxylic acid
CID 174153806

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane?
The IUPAC name of (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane (CID 70592950) is (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane.
What is the SMILES notation for (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane?
The canonical SMILES for (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane is CC[C@H]1OC[C@@H](OCc2ccccc2)[C@@H](CC)O1.
What is the InChIKey of (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane?
The InChIKey is YOTWAXDYMZZBCQ-KFWWJZLASA-N. The full InChI is InChI=1S/C15H22O3/c1-3-13-14(11-17-15(4-2)18-13)16-10-12-8-6-5-7-9-12/h5-9,13-15H,3-4,10-11H2,1-2H3/t13-,14-,15+/m1/s1.
What are the key properties of (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane?
(2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane has a molecular weight of 250.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2,4-diethyl-5-phenylmethoxy-1,3-dioxane is sourced from PubChem (CID 70592950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).