bis(oxan-2-yl) 2-benzylpropanedioate

C20H26O6 — CID 14723470

IUPACbis(oxan-2-yl) 2-benzylpropanedioate
SMILESO=C(OC1CCCCO1)C(Cc1ccccc1)C(=O)OC1CCCCO1
InChIInChI=1S/C20H26O6/c21-19(25-17-10-4-6-12-23-17)16(14-15-8-2-1-3-9-15)20(22)26-18-11-5-7-13-24-18/h1-3,8-9,16-18H,4-7,10-14H2
InChIKeyXCAMREIXFKRSBO-UHFFFAOYSA-N
MW362.42 g/mol
LogP2.98
Rot. Bonds6

About bis(oxan-2-yl) 2-benzylpropanedioate

bis(oxan-2-yl) 2-benzylpropanedioate (PubChem CID 14723470) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is bis(oxan-2-yl) 2-benzylpropanedioate.

Molecular Properties

Compound Namebis(oxan-2-yl) 2-benzylpropanedioate
PubChem CID14723470
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namebis(oxan-2-yl) 2-benzylpropanedioate
SMILESO=C(OC1CCCCO1)C(Cc1ccccc1)C(=O)OC1CCCCO1
InChIInChI=1S/C20H26O6/c21-19(25-17-10-4-6-12-23-17)16(14-15-8-2-1-3-9-15)20(22)26-18-11-5-7-13-24-18/h1-3,8-9,16-18H,4-7,10-14H2
InChIKeyXCAMREIXFKRSBO-UHFFFAOYSA-N
XLogP2.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(oxan-2-yl) 2-benzylpropanedioate with MolForge

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

Launch Full Analysis

Related Compounds

oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 172828135
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
oxan-2-yl 3-phenylpropanoate
CID 10609743
oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate
CID 142637584
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297
oxan-2-yl 2-carbazol-9-yl-2-phenylacetate
CID 20752210
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
(3S)-N-benzyl-4-hydroxy-3-(oxan-2-yloxy)butanamide
CID 139705725
benzyl 4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752

Frequently Asked Questions

What is the IUPAC name of bis(oxan-2-yl) 2-benzylpropanedioate?
The IUPAC name of bis(oxan-2-yl) 2-benzylpropanedioate (CID 14723470) is bis(oxan-2-yl) 2-benzylpropanedioate.
What is the SMILES notation for bis(oxan-2-yl) 2-benzylpropanedioate?
The canonical SMILES for bis(oxan-2-yl) 2-benzylpropanedioate is O=C(OC1CCCCO1)C(Cc1ccccc1)C(=O)OC1CCCCO1.
What is the InChIKey of bis(oxan-2-yl) 2-benzylpropanedioate?
The InChIKey is XCAMREIXFKRSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c21-19(25-17-10-4-6-12-23-17)16(14-15-8-2-1-3-9-15)20(22)26-18-11-5-7-13-24-18/h1-3,8-9,16-18H,4-7,10-14H2.
What are the key properties of bis(oxan-2-yl) 2-benzylpropanedioate?
bis(oxan-2-yl) 2-benzylpropanedioate has a molecular weight of 362.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxan-2-yl) 2-benzylpropanedioate is sourced from PubChem (CID 14723470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).