(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one

C12H16O5 — CID 59562738

IUPAC(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
SMILESCCOC[C@]12C=C[C@@H](O1)C(=O)CC21OCCO1
InChIInChI=1S/C12H16O5/c1-2-14-8-11-4-3-10(17-11)9(13)7-12(11)15-5-6-16-12/h3-4,10H,2,5-8H2,1H3/t10-,11+/m1/s1
InChIKeyZEXSGZCWEISNAA-MNOVXSKESA-N
MW240.25 g/mol
LogP0.43
Rot. Bonds3

About (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one

(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one (PubChem CID 59562738) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one.

Molecular Properties

Compound Name(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
PubChem CID59562738
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
SMILESCCOC[C@]12C=C[C@@H](O1)C(=O)CC21OCCO1
InChIInChI=1S/C12H16O5/c1-2-14-8-11-4-3-10(17-11)9(13)7-12(11)15-5-6-16-12/h3-4,10H,2,5-8H2,1H3/t10-,11+/m1/s1
InChIKeyZEXSGZCWEISNAA-MNOVXSKESA-N
XLogP0.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
(1S,5S)-4,4-dimethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897845
(1S,2R,4S,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330875
(1S,2S,4R,5R)-1-(1,3-dioxolan-2-yl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102330877
4,4-Dimethoxy-1,5-dimethyl-8-oxa-bicyclo[3.2.1]oct-6-en-2-one
CID 58609526
(1'R,5'R)-3'-chloro-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59445911
(1'R,5'R)-5'-methylspiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59445925
(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
CID 59562559
(1'R,5'S)-3'-chloro-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one
CID 59562745
1-(Ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
CID 68732505
(1S*,5S*)-1-ethoxymethyl-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
CID 68732506
(5S)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]oct-6-ene-2,4-dione
CID 70662679

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The IUPAC name of (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one (CID 59562738) is (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one.
What is the SMILES notation for (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The canonical SMILES for (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one is CCOC[C@]12C=C[C@@H](O1)C(=O)CC21OCCO1.
What is the InChIKey of (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
The InChIKey is ZEXSGZCWEISNAA-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16O5/c1-2-14-8-11-4-3-10(17-11)9(13)7-12(11)15-5-6-16-12/h3-4,10H,2,5-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one?
(1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one has a molecular weight of 240.25 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S)-5'-(ethoxymethyl)spiro[1,3-dioxolane-2,4'-8-oxabicyclo[3.2.1]oct-6-ene]-2'-one is sourced from PubChem (CID 59562738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).