4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane

C22H28O5 — CID 146291909

IUPAC4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.Cc1c(O)ccc(-c2ccc(O)c(C)c2C)c1C
InChIInChI=1S/C16H18O2.C6H10O3/c1-9-11(3)15(17)7-5-13(9)14-6-8-16(18)12(4)10(14)2;1(5-3-8-5)7-2-6-4-9-6/h5-8,17-18H,1-4H3;5-6H,1-4H2
InChIKeyDKVSBMDUGLJTSV-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.80
Rot. Bonds5

About 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane

4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 146291909) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID146291909
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.Cc1c(O)ccc(-c2ccc(O)c(C)c2C)c1C
InChIInChI=1S/C16H18O2.C6H10O3/c1-9-11(3)15(17)7-5-13(9)14-6-8-16(18)12(4)10(14)2;1(5-3-8-5)7-2-6-4-9-6/h5-8,17-18H,1-4H3;5-6H,1-4H2
InChIKeyDKVSBMDUGLJTSV-UHFFFAOYSA-N
XLogP3.80
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174448667
2-(oxiran-2-ylmethoxymethyl)oxirane;2,3,5-trimethylbenzene-1,4-diol
CID 22457219
bis(benzene-1,4-diol);2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158653156
ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane;1,4-xylene
CID 126511442
9H-fluorene;2-methylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174796639
3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174467086
ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87071861
4-(hydroxymethyl)-2-methoxyphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 175343133
4-amino-2,3-bis(oxiran-2-ylmethyl)phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174652653
4-[1-(4-hydroxyphenyl)ethyl]phenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 22107305
methane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 167637417
2-methyl-3-[(1R)-1-[[(2R)-oxiran-2-yl]methoxy]ethyl]phenol
CID 89046389

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 146291909) is 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.Cc1c(O)ccc(-c2ccc(O)c(C)c2C)c1C.
What is the InChIKey of 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is DKVSBMDUGLJTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.C6H10O3/c1-9-11(3)15(17)7-5-13(9)14-6-8-16(18)12(4)10(14)2;1(5-3-8-5)7-2-6-4-9-6/h5-8,17-18H,1-4H3;5-6H,1-4H2.
What are the key properties of 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 372.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 146291909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).