(2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane

C14H20O3 — CID 13085354

IUPAC(2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane
SMILESCOc1ccc([C@@H]2O[C@H](C)O[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C14H20O3/c1-9-10(2)16-11(3)17-14(9)12-5-7-13(15-4)8-6-12/h5-11,14H,1-4H3/t9-,10+,11+,14+/m0/s1
InChIKeyZDMGWDQCVVCDCP-ICUOPCATSA-N
MW236.31 g/mol
LogP3.15
Rot. Bonds2

About (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane

(2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane (PubChem CID 13085354) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane.

Molecular Properties

Compound Name(2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane
PubChem CID13085354
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane
SMILESCOc1ccc([C@@H]2O[C@H](C)O[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C14H20O3/c1-9-10(2)16-11(3)17-14(9)12-5-7-13(15-4)8-6-12/h5-11,14H,1-4H3/t9-,10+,11+,14+/m0/s1
InChIKeyZDMGWDQCVVCDCP-ICUOPCATSA-N
XLogP3.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
(2S,4S,5R,6S)-2,4,5-trimethyl-6-phenyl-1,3-dioxane
CID 132539210
(2S,3R,4S,5S)-5-(4-methoxyphenyl)-2,4-dimethyloxolan-3-ol
CID 102589589
4-(4-methoxyphenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 56986398
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
4-[(2S,3S,4R,5R)-5-(4-methoxyphenyl)-3,4-dimethyloxolan-2-yl]benzene-1,3-diol
CID 166448551
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
(2S,3R)-2-ethynyl-3-(4-methoxyphenyl)oxirane
CID 135891777
(2R,4S,5S)-2-(4-methoxyphenyl)-4-methyl-5-(trifluoromethyl)-1,3-dioxolane
CID 101220227
tert-butyl N-[(3S,4S,5S)-2-hydroxy-5-(4-methoxyphenyl)-4-methyloxolan-3-yl]carbamate
CID 10336313

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane?
The IUPAC name of (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane (CID 13085354) is (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane.
What is the SMILES notation for (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane?
The canonical SMILES for (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane is COc1ccc([C@@H]2O[C@H](C)O[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane?
The InChIKey is ZDMGWDQCVVCDCP-ICUOPCATSA-N. The full InChI is InChI=1S/C14H20O3/c1-9-10(2)16-11(3)17-14(9)12-5-7-13(15-4)8-6-12/h5-11,14H,1-4H3/t9-,10+,11+,14+/m0/s1.
What are the key properties of (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane?
(2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane has a molecular weight of 236.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane is sourced from PubChem (CID 13085354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).