5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole

C14H18O4 — CID 13179341

IUPAC5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
SMILESCC1OC(C)C(C)C(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C14H18O4/c1-8-9(2)17-10(3)18-14(8)11-4-5-12-13(6-11)16-7-15-12/h4-6,8-10,14H,7H2,1-3H3
InChIKeyCDBCPEOAPQASPY-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.87
Rot. Bonds1

About 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole

5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole (PubChem CID 13179341) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
PubChem CID13179341
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
SMILESCC1OC(C)C(C)C(c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C14H18O4/c1-8-9(2)17-10(3)18-14(8)11-4-5-12-13(6-11)16-7-15-12/h4-6,8-10,14H,7H2,1-3H3
InChIKeyCDBCPEOAPQASPY-UHFFFAOYSA-N
XLogP2.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
(7R,8R)-7-(1,3-benzodioxol-5-yl)-3,4-dimethoxy-8-methylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 5314607
5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
CID 118711164
(2R,4R,5S,6R)-4-(4-methoxyphenyl)-2,5,6-trimethyl-1,3-dioxane
CID 13085354
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
5-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,3-benzodioxole
CID 11873078
6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 162941534
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997

Frequently Asked Questions

What is the IUPAC name of 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole?
The IUPAC name of 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole (CID 13179341) is 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole.
What is the SMILES notation for 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole?
The canonical SMILES for 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole is CC1OC(C)C(C)C(c2ccc3c(c2)OCO3)O1.
What is the InChIKey of 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole?
The InChIKey is CDBCPEOAPQASPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-9(2)17-10(3)18-14(8)11-4-5-12-13(6-11)16-7-15-12/h4-6,8-10,14H,7H2,1-3H3.
What are the key properties of 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole?
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole has a molecular weight of 250.29 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole is sourced from PubChem (CID 13179341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).