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

C13H18O5 — CID 14061412

IUPACethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
SMILESCCOC(=O)C1C(=O)C[C@@H]2CC3(C[C@H]12)OCCO3
InChIInChI=1S/C13H18O5/c1-2-16-12(15)11-9-7-13(17-3-4-18-13)6-8(9)5-10(11)14/h8-9,11H,2-7H2,1H3/t8-,9+,11?/m1/s1
InChIKeyFNZJLBRFBMALLN-VFXVZZSQSA-N
MW254.28 g/mol
LogP0.91
Rot. Bonds2

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

ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate (PubChem CID 14061412) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
PubChem CID14061412
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate
SMILESCCOC(=O)C1C(=O)C[C@@H]2CC3(C[C@H]12)OCCO3
InChIInChI=1S/C13H18O5/c1-2-16-12(15)11-9-7-13(17-3-4-18-13)6-8(9)5-10(11)14/h8-9,11H,2-7H2,1H3/t8-,9+,11?/m1/s1
InChIKeyFNZJLBRFBMALLN-VFXVZZSQSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate?
The IUPAC name of ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate (CID 14061412) is ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate?
The canonical SMILES for ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate is CCOC(=O)C1C(=O)C[C@@H]2CC3(C[C@H]12)OCCO3.
What is the InChIKey of ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate?
The InChIKey is FNZJLBRFBMALLN-VFXVZZSQSA-N. The full InChI is InChI=1S/C13H18O5/c1-2-16-12(15)11-9-7-13(17-3-4-18-13)6-8(9)5-10(11)14/h8-9,11H,2-7H2,1H3/t8-,9+,11?/m1/s1.
What are the key properties of ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate?
ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS)-2-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-1-carboxylate is sourced from PubChem (CID 14061412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).