spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one

C9H10O4 — CID 134964617

IUPACspiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one
SMILESO=C1CCC2(CC3OC2C2OC32)O1
InChIInChI=1S/C9H10O4/c10-5-1-2-9(13-5)3-4-6-7(12-6)8(9)11-4/h4,6-8H,1-3H2
InChIKeyNGGBJNGFRVGKAP-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.00
Rot. Bonds

About spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one

spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one (PubChem CID 134964617) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one.

Molecular Properties

Compound Namespiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one
PubChem CID134964617
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namespiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one
SMILESO=C1CCC2(CC3OC2C2OC32)O1
InChIInChI=1S/C9H10O4/c10-5-1-2-9(13-5)3-4-6-7(12-6)8(9)11-4/h4,6-8H,1-3H2
InChIKeyNGGBJNGFRVGKAP-UHFFFAOYSA-N
XLogP0.00
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

exo-3,6-endo-Epoxy-4,5-epoxyhexahydrophthalic anhydride
CID 134062
dimethyl (1R,2S,4R,5R,6R,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 90679334
Hexahydro-2,6-epoxyoxireno(f)isobenzofuran-3(1aH)-one
CID 20632532
Dimethyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 304402
Methyl 3,8-dioxatricyclo[3.2.1.0,2,4]octane-6-carboxylate
CID 13867992
dimethyl (1S,2R,4S,5S,6S,7S)-3,8-dioxatricyclo[3.2.1.02,4]octane-6,7-dicarboxylate
CID 134863788
Ethyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 264706
4,9,11-Trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 14924995
Methyl 1,5-dimethyl-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 20043442
3-Ethoxypropyl 3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 20662837
(1S,2S,6R,7R,8S,10R)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 21121854
(2S,6R,8S,10R)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 53755528

Frequently Asked Questions

What is the IUPAC name of spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one?
The IUPAC name of spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one (CID 134964617) is spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one.
What is the SMILES notation for spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one?
The canonical SMILES for spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one is O=C1CCC2(CC3OC2C2OC32)O1.
What is the InChIKey of spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one?
The InChIKey is NGGBJNGFRVGKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-5-1-2-9(13-5)3-4-6-7(12-6)8(9)11-4/h4,6-8H,1-3H2.
What are the key properties of spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one?
spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one has a molecular weight of 182.17 g/mol, XLogP of 0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,8-dioxatricyclo[3.2.1.02,4]octane-6,5'-oxolane]-2'-one is sourced from PubChem (CID 134964617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).