3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

C8H8O3 — CID 10909776

IUPAC3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
SMILES[2H]C1([2H])COC2(C=CC(=O)C=C2)O1
InChIInChI=1S/C8H8O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-4H,5-6H2/i5D2
InChIKeyMOSCBNMEESTOIU-BFWBPSQCSA-N
MW154.16 g/mol
LogP0.42
Rot. Bonds

About 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one

3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one (PubChem CID 10909776) has the molecular formula C8H8O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID10909776
Molecular FormulaC8H8O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
SMILES[2H]C1([2H])COC2(C=CC(=O)C=C2)O1
InChIInChI=1S/C8H8O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-4H,5-6H2/i5D2
InChIKeyMOSCBNMEESTOIU-BFWBPSQCSA-N
XLogP0.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dioxaspiro[2.5]octa-4,7-dien-6-one
CID 71337471
8-methylidene-1,4-dioxaspiro[4.5]deca-6,9-diene
CID 23437389
12-oxadispiro[3.1.56.14]dodeca-7,10-dien-9-one
CID 67694417
(2R,3R)-2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 10063606
2,3-diphenyl-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 10447753
4-propan-2-yl-1-oxa-4-azaspiro[4.5]deca-6,9-diene-3,8-dione
CID 14475486
(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one
CID 56837720
1-hydroperoxy-1,7a-dimethylspiro[4,4a,5,7-tetrahydro-3H-cyclopenta[c]pyran-6,4'-cyclohexa-2,5-diene]-1'-one
CID 75301181
CID 14592987
CID 14592987
cyclohexa-2,5-diene-1,4-dione;trihydrobromide
CID 172830306
spiro[2H-1-benzofuran-3,4'-cyclohexa-2,5-diene]-1'-one
CID 10821793
4-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255

Frequently Asked Questions

What is the IUPAC name of 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one (CID 10909776) is 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one is [2H]C1([2H])COC2(C=CC(=O)C=C2)O1.
What is the InChIKey of 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
The InChIKey is MOSCBNMEESTOIU-BFWBPSQCSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-1-3-8(4-2-7)10-5-6-11-8/h1-4H,5-6H2/i5D2.
What are the key properties of 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one?
3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 154.16 g/mol, XLogP of 0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dideuterio-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 10909776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).