1,3,5-trioxaspiro[3.3]heptan-2-one

C4H4O4 — CID 169122492

IUPAC1,3,5-trioxaspiro[3.3]heptan-2-one
SMILESO=C1OC2(CCO2)O1
InChIInChI=1S/C4H4O4/c5-3-7-4(8-3)1-2-6-4/h1-2H2
InChIKeyBHWIPIMWTGGFTC-UHFFFAOYSA-N
MW116.07 g/mol
LogP0.23
Rot. Bonds

About 1,3,5-trioxaspiro[3.3]heptan-2-one

1,3,5-trioxaspiro[3.3]heptan-2-one (PubChem CID 169122492) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is 1,3,5-trioxaspiro[3.3]heptan-2-one.

Molecular Properties

Compound Name1,3,5-trioxaspiro[3.3]heptan-2-one
PubChem CID169122492
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Name1,3,5-trioxaspiro[3.3]heptan-2-one
SMILESO=C1OC2(CCO2)O1
InChIInChI=1S/C4H4O4/c5-3-7-4(8-3)1-2-6-4/h1-2H2
InChIKeyBHWIPIMWTGGFTC-UHFFFAOYSA-N
XLogP0.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 14977611
4-chloro-4-methyl-1,3-dioxan-2-one
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1,4-dioxaspiro[4.5]decan-8-one
CID 567415
1,3-dioxolan-2-one
CID 7303
13-oxadispiro[4.0.66.25]tetradecan-14-one
CID 10465651
(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one
CID 11229353
4,5-dihydroxy-4-(hydroxymethyl)-5-(1-methyl-4-propan-2-ylcyclohexyl)-1,3-dioxolan-2-one
CID 140561090
5-oxaspiro[3.5]nonan-2-one
CID 171035049
2,2,6-trimethyl-3-oxa-1-azabicyclo[4.2.0]octan-8-one
CID 12874034
5,7-dioxaspiro[2.5]octan-6-one
CID 59701127
(5S)-1-oxaspiro[4.4]nonan-9-one
CID 10606823
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trioxaspiro[3.3]heptan-2-one?
The IUPAC name of 1,3,5-trioxaspiro[3.3]heptan-2-one (CID 169122492) is 1,3,5-trioxaspiro[3.3]heptan-2-one.
What is the SMILES notation for 1,3,5-trioxaspiro[3.3]heptan-2-one?
The canonical SMILES for 1,3,5-trioxaspiro[3.3]heptan-2-one is O=C1OC2(CCO2)O1.
What is the InChIKey of 1,3,5-trioxaspiro[3.3]heptan-2-one?
The InChIKey is BHWIPIMWTGGFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4/c5-3-7-4(8-3)1-2-6-4/h1-2H2.
What are the key properties of 1,3,5-trioxaspiro[3.3]heptan-2-one?
1,3,5-trioxaspiro[3.3]heptan-2-one has a molecular weight of 116.07 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trioxaspiro[3.3]heptan-2-one is sourced from PubChem (CID 169122492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).