1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol

C13H18O3 — CID 103454473

IUPAC1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol
SMILESCCC(O)C(O)c1cccc2c1OCCC2
InChIInChI=1S/C13H18O3/c1-2-11(14)12(15)10-7-3-5-9-6-4-8-16-13(9)10/h3,5,7,11-12,14-15H,2,4,6,8H2,1H3
InChIKeyQZRRTHRDHPEVRH-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.82
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol

1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol (PubChem CID 103454473) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol
PubChem CID103454473
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol
SMILESCCC(O)C(O)c1cccc2c1OCCC2
InChIInChI=1S/C13H18O3/c1-2-11(14)12(15)10-7-3-5-9-6-4-8-16-13(9)10/h3,5,7,11-12,14-15H,2,4,6,8H2,1H3
InChIKeyQZRRTHRDHPEVRH-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-chromen-8-yl)-2-methylbutan-1-ol
CID 114743364
1-(3,4-dihydro-2H-chromen-8-yl)-2-phenylbutan-1-ol
CID 115837825
1-(3,4-dihydro-2H-chromen-8-yl)-2,4-dimethylpentan-1-ol
CID 114200584
3,4-dihydro-2H-chromen-8-yl-(2-methylphenyl)methanol
CID 114743328
3,4-dihydro-2H-chromen-8-yl-(4-ethylphenyl)methanol
CID 114743317
1-(3,4-dihydro-2H-chromen-8-yl)-2-propylsulfanylethanol
CID 114744556
3,4-dihydro-2H-chromen-8-yl-(2-fluorophenyl)methanol
CID 114743309
3,4-dihydro-2H-chromen-8-yl-(2-iodophenyl)methanol
CID 115837843
1-(3,4-dihydro-2H-chromen-8-yl)-3-(dimethylamino)propan-1-ol
CID 114744719
3,4-dihydro-2H-chromen-8-yl-(3-ethyl-1-methylpyrazol-4-yl)methanol
CID 114743713
1-(3,4-dihydro-2H-chromen-8-yl)-N-ethyl-2-methylpropan-1-amine
CID 114745005
1-(3,4-dihydro-2H-chromen-8-yl)-N-methylbutan-1-amine
CID 114745045

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol (CID 103454473) is 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol is CCC(O)C(O)c1cccc2c1OCCC2.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol?
The InChIKey is QZRRTHRDHPEVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-11(14)12(15)10-7-3-5-9-6-4-8-16-13(9)10/h3,5,7,11-12,14-15H,2,4,6,8H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol?
1-(3,4-dihydro-2H-chromen-8-yl)butane-1,2-diol has a molecular weight of 222.28 g/mol, XLogP of 1.82, 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-8-yl)butane-1,2-diol is sourced from PubChem (CID 103454473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).