2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane

C26H38O6 — CID 144801640

IUPAC2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
SMILESCC.COC.Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26O5.C2H6O.C2H6/c1-14-2-4-16(21-12-18(24)11-19(13-23)27-21)10-17(14)8-15-3-5-20-22(9-15)26-7-6-25-20;1-3-2;1-2/h2-5,9-10,18-19,21,23-24H,6-8,11-13H2,1H3;1-2H3;1-2H3
InChIKeyMOFMOANXPQTJOB-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.22
Rot. Bonds4

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane

2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane (PubChem CID 144801640) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
PubChem CID144801640
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane
SMILESCC.COC.Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26O5.C2H6O.C2H6/c1-14-2-4-16(21-12-18(24)11-19(13-23)27-21)10-17(14)8-15-3-5-20-22(9-15)26-7-6-25-20;1-3-2;1-2/h2-5,9-10,18-19,21,23-24H,6-8,11-13H2,1H3;1-2H3;1-2H3
InChIKeyMOFMOANXPQTJOB-UHFFFAOYSA-N
XLogP4.22
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(4-ethyl-3-fluorophenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143209493
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
(2R,4R,6S)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726154
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propylphenyl]-2,2-bis(hydroxymethyl)oxan-4-ol
CID 155131425
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 144801648
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
2-[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-methylphenyl]-6-methyloxan-4-ol
CID 144713732
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134512504
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-6-thiophen-2-ylsulfonyloxan-4-ol
CID 123605288
2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 123945451

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane?
The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane (CID 144801640) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane.
What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane?
The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane is CC.COC.Cc1ccc(C2CC(O)CC(CO)O2)cc1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane?
The InChIKey is MOFMOANXPQTJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5.C2H6O.C2H6/c1-14-2-4-16(21-12-18(24)11-19(13-23)27-21)10-17(14)8-15-3-5-20-22(9-15)26-7-6-25-20;1-3-2;1-2/h2-5,9-10,18-19,21,23-24H,6-8,11-13H2,1H3;1-2H3;1-2H3.
What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane?
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane has a molecular weight of 446.58 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol;ethane;methoxymethane is sourced from PubChem (CID 144801640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).