[2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol

C31H43O8+ — CID 158463704

About [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol

[2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol (PubChem CID 158463704) has the molecular formula C31H43O8+ and a molecular weight of 543.68 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol
• PubChem CID: 158463704
• Molecular Formula: C31H43O8+
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.30
• IUPAC Name: [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol
• SMILES: C=C([CH2+])CO.CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CO)O2.CC(=O)Oc1c(C)cc(O)c(C)c1C
• InChI: InChI=1S/C16H22O4.C11H14O3.C4H7O/c1-9-10(2)15-13(6-7-16(5,8-17)20-15)11(3)14(9)19-12(4)18;1-6-5-10(13)7(2)8(3)11(6)14-9(4)12;1-4(2)3-5/h17H,6-8H2,1-5H3;5,13H,1-4H3;5H,1-3H2/q;;+1
• InChIKey: HFMJZVTWEHLXBL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol?

The IUPAC name of [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol (CID 158463704) is [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol.

What is the SMILES notation for [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol?

The canonical SMILES for [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol is C=C([CH2+])CO.CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CO)O2.CC(=O)Oc1c(C)cc(O)c(C)c1C.

What is the InChIKey of [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol?

The InChIKey is HFMJZVTWEHLXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4.C11H14O3.C4H7O/c1-9-10(2)15-13(6-7-16(5,8-17)20-15)11(3)14(9)19-12(4)18;1-6-5-10(13)7(2)8(3)11(6)14-9(4)12;1-4(2)3-5/h17H,6-8H2,1-5H3;5,13H,1-4H3;5H,1-3H2/q;;+1.

What are the key properties of [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol?

[2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol has a molecular weight of 543.68 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate;(4-hydroxy-2,3,6-trimethylphenyl) acetate;2-methylprop-2-en-1-ol is sourced from PubChem (CID 158463704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).