6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol

C16H22O4 — CID 71361300

IUPAC6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol
SMILESCC1(CCCC2CCCC(O)O2)Oc2ccccc2O1
InChIInChI=1S/C16H22O4/c1-16(19-13-8-2-3-9-14(13)20-16)11-5-7-12-6-4-10-15(17)18-12/h2-3,8-9,12,15,17H,4-7,10-11H2,1H3
InChIKeyFTURWHDOBOEUIB-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.23
Rot. Bonds4

About 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol

6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol (PubChem CID 71361300) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol.

Molecular Properties

Compound Name6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol
PubChem CID71361300
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol
SMILESCC1(CCCC2CCCC(O)O2)Oc2ccccc2O1
InChIInChI=1S/C16H22O4/c1-16(19-13-8-2-3-9-14(13)20-16)11-5-7-12-6-4-10-15(17)18-12/h2-3,8-9,12,15,17H,4-7,10-11H2,1H3
InChIKeyFTURWHDOBOEUIB-UHFFFAOYSA-N
XLogP3.23
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol?
The IUPAC name of 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol (CID 71361300) is 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol.
What is the SMILES notation for 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol?
The canonical SMILES for 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol is CC1(CCCC2CCCC(O)O2)Oc2ccccc2O1.
What is the InChIKey of 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol?
The InChIKey is FTURWHDOBOEUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-16(19-13-8-2-3-9-14(13)20-16)11-5-7-12-6-4-10-15(17)18-12/h2-3,8-9,12,15,17H,4-7,10-11H2,1H3.
What are the key properties of 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol?
6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol has a molecular weight of 278.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methyl-1,3-benzodioxol-2-yl)propyl]oxan-2-ol is sourced from PubChem (CID 71361300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).