dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate

C21H28O6 — CID 56724841

IUPACdipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC2(COC(c3ccccc3)OC2)C1
InChIInChI=1S/C21H28O6/c1-14(2)26-18(22)21(19(23)27-15(3)4)10-20(11-21)12-24-17(25-13-20)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKeyBKEBXTTWQVTWHG-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.40
Rot. Bonds5

About dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate

dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate (PubChem CID 56724841) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
PubChem CID56724841
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Namedipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
SMILESCC(C)OC(=O)C1(C(=O)OC(C)C)CC2(COC(c3ccccc3)OC2)C1
InChIInChI=1S/C21H28O6/c1-14(2)26-18(22)21(19(23)27-15(3)4)10-20(11-21)12-24-17(25-13-20)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3
InChIKeyBKEBXTTWQVTWHG-UHFFFAOYSA-N
XLogP3.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate 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 dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate (CID 56724841) is dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(COC(c3ccccc3)OC2)C1.
What is the InChIKey of dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate?
The InChIKey is BKEBXTTWQVTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-14(2)26-18(22)21(19(23)27-15(3)4)10-20(11-21)12-24-17(25-13-20)16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3.
What are the key properties of dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate?
dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate is sourced from PubChem (CID 56724841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).