(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol

C12H16O4 — CID 122470622

IUPAC(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
SMILESC[C@H](CO)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16O4/c1-8(7-13)12(14)9-2-3-10-11(6-9)16-5-4-15-10/h2-3,6,8,12-14H,4-5,7H2,1H3/t8-,12+/m1/s1
InChIKeyWSNCPLZIJZCRGJ-PELKAZGASA-N
MW224.26 g/mol
LogP1.12
Rot. Bonds3

About (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol

(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol (PubChem CID 122470622) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
PubChem CID122470622
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
SMILESC[C@H](CO)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16O4/c1-8(7-13)12(14)9-2-3-10-11(6-9)16-5-4-15-10/h2-3,6,8,12-14H,4-5,7H2,1H3/t8-,12+/m1/s1
InChIKeyWSNCPLZIJZCRGJ-PELKAZGASA-N
XLogP1.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol 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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-hydroxypropylamino)propan-1-ol
CID 82313565
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313558
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylpropan-1-ol
CID 113422307
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol
CID 129295924
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-4-ylpropan-1-ol
CID 66461480
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol?
The IUPAC name of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol (CID 122470622) is (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol.
What is the SMILES notation for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol?
The canonical SMILES for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol is C[C@H](CO)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol?
The InChIKey is WSNCPLZIJZCRGJ-PELKAZGASA-N. The full InChI is InChI=1S/C12H16O4/c1-8(7-13)12(14)9-2-3-10-11(6-9)16-5-4-15-10/h2-3,6,8,12-14H,4-5,7H2,1H3/t8-,12+/m1/s1.
What are the key properties of (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol?
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol has a molecular weight of 224.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 122470622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).