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

C16H24O5 — CID 22842575

IUPACethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C16H24O5/c1-4-19-14(18)13-11-7-16(6-10(11)5-12(13)17)20-8-15(2,3)9-21-16/h10-11,13H,4-9H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeySUROJXPJBFYIKU-NTZNESFSSA-N
MW296.36 g/mol
LogP1.93
Rot. Bonds2

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

ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate (PubChem CID 22842575) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
PubChem CID22842575
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C16H24O5/c1-4-19-14(18)13-11-7-16(6-10(11)5-12(13)17)20-8-15(2,3)9-21-16/h10-11,13H,4-9H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeySUROJXPJBFYIKU-NTZNESFSSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The IUPAC name of ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate (CID 22842575) is ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The canonical SMILES for ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate is CCOC(=O)[C@H]1C(=O)C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3.
What is the InChIKey of ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
The InChIKey is SUROJXPJBFYIKU-NTZNESFSSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-19-14(18)13-11-7-16(6-10(11)5-12(13)17)20-8-15(2,3)9-21-16/h10-11,13H,4-9H2,1-3H3/t10-,11+,13-/m1/s1.
What are the key properties of ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate?
ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate has a molecular weight of 296.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,6aS)-5',5'-dimethyl-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-1-carboxylate is sourced from PubChem (CID 22842575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).