bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate

C25H36O6 — CID 2802917

IUPACbis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
SMILESCC(C)CCOC(=O)C1(C(=O)OCCC(C)C)CC2(COC(c3ccccc3)OC2)C1
InChIInChI=1S/C25H36O6/c1-18(2)10-12-28-22(26)25(23(27)29-13-11-19(3)4)14-24(15-25)16-30-21(31-17-24)20-8-6-5-7-9-20/h5-9,18-19,21H,10-17H2,1-4H3
InChIKeyXCKXNGXFYMQXNZ-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.68
Rot. Bonds9

About bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate

bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate (PubChem CID 2802917) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
PubChem CID2802917
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namebis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
SMILESCC(C)CCOC(=O)C1(C(=O)OCCC(C)C)CC2(COC(c3ccccc3)OC2)C1
InChIInChI=1S/C25H36O6/c1-18(2)10-12-28-22(26)25(23(27)29-13-11-19(3)4)14-24(15-25)16-30-21(31-17-24)20-8-6-5-7-9-20/h5-9,18-19,21H,10-17H2,1-4H3
InChIKeyXCKXNGXFYMQXNZ-UHFFFAOYSA-N
XLogP4.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate?
The IUPAC name of bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate (CID 2802917) is bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate.
What is the SMILES notation for bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate?
The canonical SMILES for bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate is CC(C)CCOC(=O)C1(C(=O)OCCC(C)C)CC2(COC(c3ccccc3)OC2)C1.
What is the InChIKey of bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate?
The InChIKey is XCKXNGXFYMQXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O6/c1-18(2)10-12-28-22(26)25(23(27)29-13-11-19(3)4)14-24(15-25)16-30-21(31-17-24)20-8-6-5-7-9-20/h5-9,18-19,21H,10-17H2,1-4H3.
What are the key properties of bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate?
bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate has a molecular weight of 432.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate is sourced from PubChem (CID 2802917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).