3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol

C14H20O4 — CID 123574540

IUPAC3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol
SMILESCCOc1c(O)cccc1[C@@H]1OCCC(C)(C)O1
InChIInChI=1S/C14H20O4/c1-4-16-12-10(6-5-7-11(12)15)13-17-9-8-14(2,3)18-13/h5-7,13,15H,4,8-9H2,1-3H3/t13-/m1/s1
InChIKeyYVRDMWNQPOCEMR-CYBMUJFWSA-N
MW252.31 g/mol
LogP3.01
Rot. Bonds3

About 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol

3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol (PubChem CID 123574540) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol.

Molecular Properties

Compound Name3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol
PubChem CID123574540
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol
SMILESCCOc1c(O)cccc1[C@@H]1OCCC(C)(C)O1
InChIInChI=1S/C14H20O4/c1-4-16-12-10(6-5-7-11(12)15)13-17-9-8-14(2,3)18-13/h5-7,13,15H,4,8-9H2,1-3H3/t13-/m1/s1
InChIKeyYVRDMWNQPOCEMR-CYBMUJFWSA-N
XLogP3.01
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol?
The IUPAC name of 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol (CID 123574540) is 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol.
What is the SMILES notation for 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol?
The canonical SMILES for 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol is CCOc1c(O)cccc1[C@@H]1OCCC(C)(C)O1.
What is the InChIKey of 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol?
The InChIKey is YVRDMWNQPOCEMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-16-12-10(6-5-7-11(12)15)13-17-9-8-14(2,3)18-13/h5-7,13,15H,4,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol?
3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol has a molecular weight of 252.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4,4-dimethyl-1,3-dioxan-2-yl]-2-ethoxyphenol is sourced from PubChem (CID 123574540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).