2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran

C13H16O3 — CID 30075050

IUPAC2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
SMILESCC1(C)Cc2cccc(OC[C@@H]3CO3)c2O1
InChIInChI=1S/C13H16O3/c1-13(2)6-9-4-3-5-11(12(9)16-13)15-8-10-7-14-10/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyGZBGWGUQAIPVIP-JTQLQIEISA-N
MW220.27 g/mol
LogP2.18
Rot. Bonds3

About 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran

2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran (PubChem CID 30075050) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran.

Molecular Properties

Compound Name2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
PubChem CID30075050
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
SMILESCC1(C)Cc2cccc(OC[C@@H]3CO3)c2O1
InChIInChI=1S/C13H16O3/c1-13(2)6-9-4-3-5-11(12(9)16-13)15-8-10-7-14-10/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyGZBGWGUQAIPVIP-JTQLQIEISA-N
XLogP2.18
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
(2R)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]pyrrolidine
CID 102820001
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1,2-diol
CID 82850589
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(oxolan-2-ylmethyl)ethanamine
CID 62571024
2-amino-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propan-1-ol
CID 64804801
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(oxolan-3-yl)ethanamine
CID 104748413
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]-5-fluoroaniline
CID 64769409

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran?
The IUPAC name of 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran (CID 30075050) is 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran.
What is the SMILES notation for 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran?
The canonical SMILES for 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran is CC1(C)Cc2cccc(OC[C@@H]3CO3)c2O1.
What is the InChIKey of 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran?
The InChIKey is GZBGWGUQAIPVIP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2)6-9-4-3-5-11(12(9)16-13)15-8-10-7-14-10/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran?
2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran has a molecular weight of 220.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran is sourced from PubChem (CID 30075050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).