2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one

C21H24O5 — CID 69439479

IUPAC2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one
SMILESCCC(C)(C)CCc1c(OC)cc2oc3ccc(O)cc3c(=O)c2c1O
InChIInChI=1S/C21H24O5/c1-5-21(2,3)9-8-13-16(25-4)11-17-18(19(13)23)20(24)14-10-12(22)6-7-15(14)26-17/h6-7,10-11,22-23H,5,8-9H2,1-4H3
InChIKeySVFWLNXXYNXEGH-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.73
Rot. Bonds5

About 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one

2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one (PubChem CID 69439479) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one.

Molecular Properties

Compound Name2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one
PubChem CID69439479
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one
SMILESCCC(C)(C)CCc1c(OC)cc2oc3ccc(O)cc3c(=O)c2c1O
InChIInChI=1S/C21H24O5/c1-5-21(2,3)9-8-13-16(25-4)11-17-18(19(13)23)20(24)14-10-12(22)6-7-15(14)26-17/h6-7,10-11,22-23H,5,8-9H2,1-4H3
InChIKeySVFWLNXXYNXEGH-UHFFFAOYSA-N
XLogP4.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-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 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one?
The IUPAC name of 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one (CID 69439479) is 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one.
What is the SMILES notation for 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one?
The canonical SMILES for 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one is CCC(C)(C)CCc1c(OC)cc2oc3ccc(O)cc3c(=O)c2c1O.
What is the InChIKey of 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one?
The InChIKey is SVFWLNXXYNXEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-5-21(2,3)9-8-13-16(25-4)11-17-18(19(13)23)20(24)14-10-12(22)6-7-15(14)26-17/h6-7,10-11,22-23H,5,8-9H2,1-4H3.
What are the key properties of 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one?
2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one has a molecular weight of 356.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpentyl)-1,7-dihydroxy-3-methoxyxanthen-9-one is sourced from PubChem (CID 69439479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).