1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol

C13H18O3 — CID 103452745

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
SMILESCC(O)C(O)CC1CCOc2ccccc21
InChIInChI=1S/C13H18O3/c1-9(14)12(15)8-10-6-7-16-13-5-3-2-4-11(10)13/h2-5,9-10,12,14-15H,6-8H2,1H3
InChIKeyLKSONTRGGIUDCF-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.68
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol

1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol (PubChem CID 103452745) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
PubChem CID103452745
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
SMILESCC(O)C(O)CC1CCOc2ccccc21
InChIInChI=1S/C13H18O3/c1-9(14)12(15)8-10-6-7-16-13-5-3-2-4-11(10)13/h2-5,9-10,12,14-15H,6-8H2,1H3
InChIKeyLKSONTRGGIUDCF-UHFFFAOYSA-N
XLogP1.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-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

3-(3,4-dihydro-2H-chromen-4-yl)-1,1-diethoxypropan-2-ol
CID 104770040
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
5-(3,4-dihydro-2H-chromen-4-yl)pentan-2-ol
CID 104771921
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
1-(3,4-dihydro-2H-chromen-4-yl)hexan-2-ol
CID 104769238
1-(4-aminophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 106695578
3-(3,4-dihydro-2H-chromen-4-yl)-2-fluoropropan-1-amine
CID 104772597
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
1-cyclohexyl-3-(3,4-dihydro-2H-chromen-4-yl)propan-2-ol
CID 104769305
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol (CID 103452745) is 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol is CC(O)C(O)CC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol?
The InChIKey is LKSONTRGGIUDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(14)12(15)8-10-6-7-16-13-5-3-2-4-11(10)13/h2-5,9-10,12,14-15H,6-8H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol?
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol has a molecular weight of 222.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol is sourced from PubChem (CID 103452745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).