6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one

C21H30O4 — CID 19781071

IUPAC6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
SMILESCC1(C)Cc2ccc(C(C)(C)C)c(CCC3CC(O)CC(=O)O3)c2O1
InChIInChI=1S/C21H30O4/c1-20(2,3)17-9-6-13-12-21(4,5)25-19(13)16(17)8-7-15-10-14(22)11-18(23)24-15/h6,9,14-15,22H,7-8,10-12H2,1-5H3
InChIKeyACZORLYKQGQOLP-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.70
Rot. Bonds3

About 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one

6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one (PubChem CID 19781071) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
PubChem CID19781071
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one
SMILESCC1(C)Cc2ccc(C(C)(C)C)c(CCC3CC(O)CC(=O)O3)c2O1
InChIInChI=1S/C21H30O4/c1-20(2,3)17-9-6-13-12-21(4,5)25-19(13)16(17)8-7-15-10-14(22)11-18(23)24-15/h6,9,14-15,22H,7-8,10-12H2,1-5H3
InChIKeyACZORLYKQGQOLP-UHFFFAOYSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one (CID 19781071) is 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one is CC1(C)Cc2ccc(C(C)(C)C)c(CCC3CC(O)CC(=O)O3)c2O1.
What is the InChIKey of 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
The InChIKey is ACZORLYKQGQOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-20(2,3)17-9-6-13-12-21(4,5)25-19(13)16(17)8-7-15-10-14(22)11-18(23)24-15/h6,9,14-15,22H,7-8,10-12H2,1-5H3.
What are the key properties of 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one?
6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one has a molecular weight of 346.47 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-tert-butyl-2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 19781071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).