ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate

C15H22O5 — CID 71682997

IUPACethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)[C@@H]2CCC3(OCCO3)[C@@H]2C1
InChIInChI=1S/C15H22O5/c1-2-18-14(17)10-3-4-13(16)11-5-6-15(12(11)9-10)19-7-8-20-15/h10-12H,2-9H2,1H3/t10-,11-,12-/m1/s1
InChIKeyLIBNCZSSPQNYBX-IJLUTSLNSA-N
MW282.34 g/mol
LogP1.69
Rot. Bonds2

About ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate

ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate (PubChem CID 71682997) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate
PubChem CID71682997
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(=O)[C@@H]2CCC3(OCCO3)[C@@H]2C1
InChIInChI=1S/C15H22O5/c1-2-18-14(17)10-3-4-13(16)11-5-6-15(12(11)9-10)19-7-8-20-15/h10-12H,2-9H2,1H3/t10-,11-,12-/m1/s1
InChIKeyLIBNCZSSPQNYBX-IJLUTSLNSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate?
The IUPAC name of ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate (CID 71682997) is ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate.
What is the SMILES notation for ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate?
The canonical SMILES for ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate is CCOC(=O)[C@@H]1CCC(=O)[C@@H]2CCC3(OCCO3)[C@@H]2C1.
What is the InChIKey of ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate?
The InChIKey is LIBNCZSSPQNYBX-IJLUTSLNSA-N. The full InChI is InChI=1S/C15H22O5/c1-2-18-14(17)10-3-4-13(16)11-5-6-15(12(11)9-10)19-7-8-20-15/h10-12H,2-9H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate?
ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,5R,8aR)-8-oxospiro[1,2,3a,4,5,6,7,8a-octahydroazulene-3,2'-1,3-dioxolane]-5-carboxylate is sourced from PubChem (CID 71682997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).