5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C23H28O5 — CID 22609689

IUPAC5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc(C2(C3C(=O)OC(C)(C)OC3=O)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C23H28O5/c1-22(2)27-20(24)19(21(25)28-22)23(15-5-4-6-18(12-15)26-3)16-8-13-7-14(10-16)11-17(23)9-13/h4-6,12-14,16-17,19H,7-11H2,1-3H3
InChIKeyGJNZMCXGELQSQS-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.84
Rot. Bonds3

About 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 22609689) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID22609689
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cccc(C2(C3C(=O)OC(C)(C)OC3=O)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C23H28O5/c1-22(2)27-20(24)19(21(25)28-22)23(15-5-4-6-18(12-15)26-3)16-8-13-7-14(10-16)11-17(23)9-13/h4-6,12-14,16-17,19H,7-11H2,1-3H3
InChIKeyGJNZMCXGELQSQS-UHFFFAOYSA-N
XLogP3.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione 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 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 22609689) is 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cccc(C2(C3C(=O)OC(C)(C)OC3=O)C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GJNZMCXGELQSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-22(2)27-20(24)19(21(25)28-22)23(15-5-4-6-18(12-15)26-3)16-8-13-7-14(10-16)11-17(23)9-13/h4-6,12-14,16-17,19H,7-11H2,1-3H3.
What are the key properties of 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 384.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 22609689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).