dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate

C17H24O7 — CID 146208532

IUPACdimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C17H24O7/c1-16(2)7-23-17(24-8-16)5-9-10(6-17)12(15(20)22-4)13(18)11(9)14(19)21-3/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12?
InChIKeyGIRFOKNYRLSCFA-ZYANWLCNSA-N
MW340.37 g/mol
LogP0.94
Rot. Bonds2

About dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate

dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate (PubChem CID 146208532) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
PubChem CID146208532
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namedimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3
InChIInChI=1S/C17H24O7/c1-16(2)7-23-17(24-8-16)5-9-10(6-17)12(15(20)22-4)13(18)11(9)14(19)21-3/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12?
InChIKeyGIRFOKNYRLSCFA-ZYANWLCNSA-N
XLogP0.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate?
The IUPAC name of dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate (CID 146208532) is dimethyl (3aR,6aS)-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 dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)[C@@H]2CC3(C[C@H]12)OCC(C)(C)CO3.
What is the InChIKey of dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate?
The InChIKey is GIRFOKNYRLSCFA-ZYANWLCNSA-N. The full InChI is InChI=1S/C17H24O7/c1-16(2)7-23-17(24-8-16)5-9-10(6-17)12(15(20)22-4)13(18)11(9)14(19)21-3/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12?.
What are the key properties of dimethyl (3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1,3-dicarboxylate?
dimethyl (3aR,6aS)-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 340.37 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,6aS)-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 146208532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).