(2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane

C14H20O4 — CID 53392727

IUPAC(2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane
SMILESCOc1ccc([C@H]2OC[C@H](C)[C@@H](C)O2)cc1OC
InChIInChI=1S/C14H20O4/c1-9-8-17-14(18-10(9)2)11-5-6-12(15-3)13(7-11)16-4/h5-7,9-10,14H,8H2,1-4H3/t9-,10+,14-/m0/s1
InChIKeyHRHJIKGUXGCFDY-RBZYPMLTSA-N
MW252.31 g/mol
LogP2.77
Rot. Bonds3

About (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane

(2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane (PubChem CID 53392727) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane
PubChem CID53392727
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane
SMILESCOc1ccc([C@H]2OC[C@H](C)[C@@H](C)O2)cc1OC
InChIInChI=1S/C14H20O4/c1-9-8-17-14(18-10(9)2)11-5-6-12(15-3)13(7-11)16-4/h5-7,9-10,14H,8H2,1-4H3/t9-,10+,14-/m0/s1
InChIKeyHRHJIKGUXGCFDY-RBZYPMLTSA-N
XLogP2.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane?
The IUPAC name of (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane (CID 53392727) is (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane.
What is the SMILES notation for (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane?
The canonical SMILES for (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane is COc1ccc([C@H]2OC[C@H](C)[C@@H](C)O2)cc1OC.
What is the InChIKey of (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane?
The InChIKey is HRHJIKGUXGCFDY-RBZYPMLTSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-8-17-14(18-10(9)2)11-5-6-12(15-3)13(7-11)16-4/h5-7,9-10,14H,8H2,1-4H3/t9-,10+,14-/m0/s1.
What are the key properties of (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane?
(2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane has a molecular weight of 252.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-(3,4-dimethoxyphenyl)-4,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 53392727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).