8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one

C26H44O4 — CID 3035721

IUPAC8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=CC(=O)C=CC2(OO)O1
InChIInChI=1S/C26H44O4/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-16-25(5)17-14-23-19-24(27)15-18-26(23,29-25)30-28/h15,18-22,28H,6-14,16-17H2,1-5H3
InChIKeyKGTQMSAPGQUKQR-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.25
Rot. Bonds13

About 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one

8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one (PubChem CID 3035721) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one.

Molecular Properties

Compound Name8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
PubChem CID3035721
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
SMILESCC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=CC(=O)C=CC2(OO)O1
InChIInChI=1S/C26H44O4/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-16-25(5)17-14-23-19-24(27)15-18-26(23,29-25)30-28/h15,18-22,28H,6-14,16-17H2,1-5H3
InChIKeyKGTQMSAPGQUKQR-UHFFFAOYSA-N
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The IUPAC name of 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one (CID 3035721) is 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one.
What is the SMILES notation for 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The canonical SMILES for 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one is CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=CC(=O)C=CC2(OO)O1.
What is the InChIKey of 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
The InChIKey is KGTQMSAPGQUKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-16-25(5)17-14-23-19-24(27)15-18-26(23,29-25)30-28/h15,18-22,28H,6-14,16-17H2,1-5H3.
What are the key properties of 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one?
8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one has a molecular weight of 420.63 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-hydroperoxy-2-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one is sourced from PubChem (CID 3035721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).