3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione

C21H26O5 — CID 11256875

IUPAC3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione
SMILESCC1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)C2(OCc2ccccc2)OO1
InChIInChI=1S/C21H26O5/c1-18(2)12-15-16(22)19(3,4)17(23)20(5,6)21(15,26-25-18)24-13-14-10-8-7-9-11-14/h7-12H,13H2,1-6H3
InChIKeyHSODYXUROAJANS-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.77
Rot. Bonds3

About 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione

3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione (PubChem CID 11256875) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione.

Molecular Properties

Compound Name3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione
PubChem CID11256875
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione
SMILESCC1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)C2(OCc2ccccc2)OO1
InChIInChI=1S/C21H26O5/c1-18(2)12-15-16(22)19(3,4)17(23)20(5,6)21(15,26-25-18)24-13-14-10-8-7-9-11-14/h7-12H,13H2,1-6H3
InChIKeyHSODYXUROAJANS-UHFFFAOYSA-N
XLogP3.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione?
The IUPAC name of 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione (CID 11256875) is 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione.
What is the SMILES notation for 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione?
The canonical SMILES for 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione is CC1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)C2(OCc2ccccc2)OO1.
What is the InChIKey of 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione?
The InChIKey is HSODYXUROAJANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-18(2)12-15-16(22)19(3,4)17(23)20(5,6)21(15,26-25-18)24-13-14-10-8-7-9-11-14/h7-12H,13H2,1-6H3.
What are the key properties of 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione?
3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione has a molecular weight of 358.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,8,8-hexamethyl-8a-phenylmethoxy-1,2-benzodioxine-5,7-dione is sourced from PubChem (CID 11256875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).