(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran

C21H26O3 — CID 138643559

IUPAC(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran
SMILESCOc1cccc(OC)c1-c1cccc2c1[C@](C)(C(C)(C)C)CO2
InChIInChI=1S/C21H26O3/c1-20(2,3)21(4)13-24-17-12-7-9-14(19(17)21)18-15(22-5)10-8-11-16(18)23-6/h7-12H,13H2,1-6H3/t21-/m1/s1
InChIKeyIQUSTRFYPFOYHM-OAQYLSRUSA-N
MW326.44 g/mol
LogP5.07
Rot. Bonds3

About (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran

(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran (PubChem CID 138643559) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran.

Molecular Properties

Compound Name(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran
PubChem CID138643559
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran
SMILESCOc1cccc(OC)c1-c1cccc2c1[C@](C)(C(C)(C)C)CO2
InChIInChI=1S/C21H26O3/c1-20(2,3)21(4)13-24-17-12-7-9-14(19(17)21)18-15(22-5)10-8-11-16(18)23-6/h7-12H,13H2,1-6H3/t21-/m1/s1
InChIKeyIQUSTRFYPFOYHM-OAQYLSRUSA-N
XLogP5.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran?
The IUPAC name of (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran (CID 138643559) is (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran.
What is the SMILES notation for (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran?
The canonical SMILES for (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran is COc1cccc(OC)c1-c1cccc2c1[C@](C)(C(C)(C)C)CO2.
What is the InChIKey of (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran?
The InChIKey is IQUSTRFYPFOYHM-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26O3/c1-20(2,3)21(4)13-24-17-12-7-9-14(19(17)21)18-15(22-5)10-8-11-16(18)23-6/h7-12H,13H2,1-6H3/t21-/m1/s1.
What are the key properties of (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran?
(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran has a molecular weight of 326.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran is sourced from PubChem (CID 138643559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).