3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol

C13H18O4 — CID 82850589

IUPAC3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
SMILESCC1(C)Cc2cccc(OCC(O)CO)c2O1
InChIInChI=1S/C13H18O4/c1-13(2)6-9-4-3-5-11(12(9)17-13)16-8-10(15)7-14/h3-5,10,14-15H,6-8H2,1-2H3
InChIKeyXEHRTBUZKVSLCX-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.13
Rot. Bonds4

About 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol

3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol (PubChem CID 82850589) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
PubChem CID82850589
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
SMILESCC1(C)Cc2cccc(OCC(O)CO)c2O1
InChIInChI=1S/C13H18O4/c1-13(2)6-9-4-3-5-11(12(9)17-13)16-8-10(15)7-14/h3-5,10,14-15H,6-8H2,1-2H3
InChIKeyXEHRTBUZKVSLCX-UHFFFAOYSA-N
XLogP1.13
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propan-1-ol
CID 64804801
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[di(propan-2-yl)amino]propan-2-ol
CID 101171640
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745
(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol
CID 124588927
(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 6363302
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propan-2-ylamino)butan-1-ol
CID 64804395
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol
CID 64804749
1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]-4-(3-methoxyphenyl)piperidin-4-ol
CID 91132027
1-cyclopropyl-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-ethylethanamine
CID 63914242
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride
CID 64999700
4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol
CID 150677346

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol?
The IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol (CID 82850589) is 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol.
What is the SMILES notation for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol?
The canonical SMILES for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol is CC1(C)Cc2cccc(OCC(O)CO)c2O1.
What is the InChIKey of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol?
The InChIKey is XEHRTBUZKVSLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2)6-9-4-3-5-11(12(9)17-13)16-8-10(15)7-14/h3-5,10,14-15H,6-8H2,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol?
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol has a molecular weight of 238.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol is sourced from PubChem (CID 82850589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).