2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol

C13H18O3 — CID 10955159

IUPAC2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol
SMILESCc1c(C)c2c(c(C)c1O)C(C)OC(C)O2
InChIInChI=1S/C13H18O3/c1-6-7(2)13-11(8(3)12(6)14)9(4)15-10(5)16-13/h9-10,14H,1-5H3
InChIKeyCEEFMWMCLOFOPY-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.13
Rot. Bonds

About 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol

2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol (PubChem CID 10955159) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol.

Molecular Properties

Compound Name2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol
PubChem CID10955159
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol
SMILESCc1c(C)c2c(c(C)c1O)C(C)OC(C)O2
InChIInChI=1S/C13H18O3/c1-6-7(2)13-11(8(3)12(6)14)9(4)15-10(5)16-13/h9-10,14H,1-5H3
InChIKeyCEEFMWMCLOFOPY-UHFFFAOYSA-N
XLogP3.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

alpha-Tocopherol
CID 14985
DL-alpha-Tocopherol
CID 2116
2,2,5,7,8-Pentamethyl-6-chromanol
CID 99479
Alpha-Tocotrienol
CID 5282347
Covi-Ox
CID 6560141
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrien-1-yl)-
CID 92161
(-)-alpha-Tocopherol
CID 1742129
alpha-Amplexichromanol
CID 126648083
2-[(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
CID 73603969
d-alpha-Tocopherol
CID 12359166
zeta1-Tocopherol
CID 6538275
2-[(4E,8E)-11-[(2R)-6-hydroxy-2,5,8-trimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
CID 126647958

Frequently Asked Questions

What is the IUPAC name of 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol?
The IUPAC name of 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol (CID 10955159) is 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol.
What is the SMILES notation for 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol?
The canonical SMILES for 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol is Cc1c(C)c2c(c(C)c1O)C(C)OC(C)O2.
What is the InChIKey of 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol?
The InChIKey is CEEFMWMCLOFOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-6-7(2)13-11(8(3)12(6)14)9(4)15-10(5)16-13/h9-10,14H,1-5H3.
What are the key properties of 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol?
2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol has a molecular weight of 222.28 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol is sourced from PubChem (CID 10955159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).