diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate

C19H28O7 — CID 19907097

IUPACdiethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2CC3(CC12)OCC(C)(C)CO3
InChIInChI=1S/C19H28O7/c1-5-23-16(21)13-11-7-19(25-9-18(3,4)10-26-19)8-12(11)14(15(13)20)17(22)24-6-2/h11-14H,5-10H2,1-4H3
InChIKeyMCNKZEJMBCZYEH-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.72
Rot. Bonds4

About diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate

diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate (PubChem CID 19907097) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
PubChem CID19907097
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Namediethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)C(C(=O)OCC)C2CC3(CC12)OCC(C)(C)CO3
InChIInChI=1S/C19H28O7/c1-5-23-16(21)13-11-7-19(25-9-18(3,4)10-26-19)8-12(11)14(15(13)20)17(22)24-6-2/h11-14H,5-10H2,1-4H3
InChIKeyMCNKZEJMBCZYEH-UHFFFAOYSA-N
XLogP1.72
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate?
The IUPAC name of diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate (CID 19907097) is diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate?
The canonical SMILES for diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate is CCOC(=O)C1C(=O)C(C(=O)OCC)C2CC3(CC12)OCC(C)(C)CO3.
What is the InChIKey of diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate?
The InChIKey is MCNKZEJMBCZYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-5-23-16(21)13-11-7-19(25-9-18(3,4)10-26-19)8-12(11)14(15(13)20)17(22)24-6-2/h11-14H,5-10H2,1-4H3.
What are the key properties of diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate?
diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate is sourced from PubChem (CID 19907097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).