3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran

C27H30O4 — CID 157225456

IUPAC3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran
SMILESCC1(C)COc2cc(O)ccc21.CC1(C)COc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C17H18O2.C10H12O2/c1-17(2)12-19-16-10-14(8-9-15(16)17)18-11-13-6-4-3-5-7-13;1-10(2)6-12-9-5-7(11)3-4-8(9)10/h3-10H,11-12H2,1-2H3;3-5,11H,6H2,1-2H3
InChIKeyATMGFDSGSJEJJP-UHFFFAOYSA-N
MW418.53 g/mol
LogP6.00
Rot. Bonds3

About 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran

3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran (PubChem CID 157225456) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran.

Molecular Properties

Compound Name3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran
PubChem CID157225456
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran
SMILESCC1(C)COc2cc(O)ccc21.CC1(C)COc2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C17H18O2.C10H12O2/c1-17(2)12-19-16-10-14(8-9-15(16)17)18-11-13-6-4-3-5-7-13;1-10(2)6-12-9-5-7(11)3-4-8(9)10/h3-10H,11-12H2,1-2H3;3-5,11H,6H2,1-2H3
InChIKeyATMGFDSGSJEJJP-UHFFFAOYSA-N
XLogP6.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran
CID 70638481
(3,3-dimethyl-2H-1-benzofuran-6-yl) carbamate
CID 175536029
3,3-dimethyl-5-phenylmethoxy-1-benzofuran-2-one
CID 563751
6-methylnaphthalen-2-ol;2-methyl-6-phenylmethoxynaphthalene
CID 158113747
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
4-(1-methyl-2-phenyl-6-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)phenol
CID 10982720
4-(3-phenyl-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl)phenol
CID 18355593
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
6-[(4-chlorophenyl)methoxy]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 141000856

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran?
The IUPAC name of 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran (CID 157225456) is 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran.
What is the SMILES notation for 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran?
The canonical SMILES for 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran is CC1(C)COc2cc(O)ccc21.CC1(C)COc2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran?
The InChIKey is ATMGFDSGSJEJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.C10H12O2/c1-17(2)12-19-16-10-14(8-9-15(16)17)18-11-13-6-4-3-5-7-13;1-10(2)6-12-9-5-7(11)3-4-8(9)10/h3-10H,11-12H2,1-2H3;3-5,11H,6H2,1-2H3.
What are the key properties of 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran?
3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran has a molecular weight of 418.53 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran is sourced from PubChem (CID 157225456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).