1,3-benzodioxol-5-yl(oxan-4-yl)methanol

C13H16O4 — CID 63935647

IUPAC1,3-benzodioxol-5-yl(oxan-4-yl)methanol
SMILESOC(c1ccc2c(c1)OCO2)C1CCOCC1
InChIInChI=1S/C13H16O4/c14-13(9-3-5-15-6-4-9)10-1-2-11-12(7-10)17-8-16-11/h1-2,7,9,13-14H,3-6,8H2
InChIKeyUJQIIWINZZLYKC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.88
Rot. Bonds2

About 1,3-benzodioxol-5-yl(oxan-4-yl)methanol

1,3-benzodioxol-5-yl(oxan-4-yl)methanol (PubChem CID 63935647) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(oxan-4-yl)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(oxan-4-yl)methanol
PubChem CID63935647
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1,3-benzodioxol-5-yl(oxan-4-yl)methanol
SMILESOC(c1ccc2c(c1)OCO2)C1CCOCC1
InChIInChI=1S/C13H16O4/c14-13(9-3-5-15-6-4-9)10-1-2-11-12(7-10)17-8-16-11/h1-2,7,9,13-14H,3-6,8H2
InChIKeyUJQIIWINZZLYKC-UHFFFAOYSA-N
XLogP1.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3-benzodioxol-5-yl(oxan-4-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940
cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943
1,3-benzodioxol-5-yl-(3,4-dimethylcyclohexyl)methanol
CID 64738404
1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
CID 63727696
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
6-[bromo(oxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 62906750
1-[(R)-1,3-benzodioxol-5-yl(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171297107
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
(3-bromo-4-chlorophenyl)-(oxan-4-yl)methanol
CID 115566537
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(oxan-4-yl)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl(oxan-4-yl)methanol (CID 63935647) is 1,3-benzodioxol-5-yl(oxan-4-yl)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl(oxan-4-yl)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl(oxan-4-yl)methanol is OC(c1ccc2c(c1)OCO2)C1CCOCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl(oxan-4-yl)methanol?
The InChIKey is UJQIIWINZZLYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-13(9-3-5-15-6-4-9)10-1-2-11-12(7-10)17-8-16-11/h1-2,7,9,13-14H,3-6,8H2.
What are the key properties of 1,3-benzodioxol-5-yl(oxan-4-yl)methanol?
1,3-benzodioxol-5-yl(oxan-4-yl)methanol has a molecular weight of 236.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(oxan-4-yl)methanol is sourced from PubChem (CID 63935647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).