(1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one

C13H16O5 — CID 11969577

IUPAC(1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
SMILESO=C1C[C@]2(CC3CO3)C[C@@H](C=CC23OCCO3)O1
InChIInChI=1S/C13H16O5/c14-11-7-12(6-10-8-15-10)5-9(18-11)1-2-13(12)16-3-4-17-13/h1-2,9-10H,3-8H2/t9-,10?,12-/m1/s1
InChIKeyGOGKXWSUKLYKLJ-UPCOPKIUSA-N
MW252.27 g/mol
LogP0.78
Rot. Bonds2

About (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one

(1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one (PubChem CID 11969577) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one.

Molecular Properties

Compound Name(1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
PubChem CID11969577
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
SMILESO=C1C[C@]2(CC3CO3)C[C@@H](C=CC23OCCO3)O1
InChIInChI=1S/C13H16O5/c14-11-7-12(6-10-8-15-10)5-9(18-11)1-2-13(12)16-3-4-17-13/h1-2,9-10H,3-8H2/t9-,10?,12-/m1/s1
InChIKeyGOGKXWSUKLYKLJ-UPCOPKIUSA-N
XLogP0.78
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The IUPAC name of (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one (CID 11969577) is (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one.
What is the SMILES notation for (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The canonical SMILES for (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one is O=C1C[C@]2(CC3CO3)C[C@@H](C=CC23OCCO3)O1.
What is the InChIKey of (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The InChIKey is GOGKXWSUKLYKLJ-UPCOPKIUSA-N. The full InChI is InChI=1S/C13H16O5/c14-11-7-12(6-10-8-15-10)5-9(18-11)1-2-13(12)16-3-4-17-13/h1-2,9-10H,3-8H2/t9-,10?,12-/m1/s1.
What are the key properties of (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
(1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one has a molecular weight of 252.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-5'-(oxiran-2-ylmethyl)spiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one is sourced from PubChem (CID 11969577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).