3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate

C16H11O5- — CID 139246404

IUPAC3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate
SMILESCC1([O-])OOC2(O1)c1ccccc1C(=O)c1ccccc12
InChIInChI=1S/C16H11O5/c1-15(18)19-16(21-20-15)12-8-4-2-6-10(12)14(17)11-7-3-5-9-13(11)16/h2-9H,1H3/q-1
InChIKeyOUGVAVASBWPKNJ-UHFFFAOYSA-N
MW283.26 g/mol
LogP1.44
Rot. Bonds

About 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate

3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate (PubChem CID 139246404) has the molecular formula C16H11O5- and a molecular weight of 283.26 g/mol. Its IUPAC name is 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate.

Molecular Properties

Compound Name3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate
PubChem CID139246404
Molecular FormulaC16H11O5-
Molecular Weight283.26 g/mol
Exact Mass283.06
IUPAC Name3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate
SMILESCC1([O-])OOC2(O1)c1ccccc1C(=O)c1ccccc12
InChIInChI=1S/C16H11O5/c1-15(18)19-16(21-20-15)12-8-4-2-6-10(12)14(17)11-7-3-5-9-13(11)16/h2-9H,1H3/q-1
InChIKeyOUGVAVASBWPKNJ-UHFFFAOYSA-N
XLogP1.44
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-5-methylspiro[1,2,4-trioxolane-3,10'-anthracene]-9'-one
CID 139246405
2'-sulfanylidenespiro[dioxirane-3,3'-indene]-1'-one
CID 20575266
27,28-dioxaoctacyclo[12.12.2.11,15.12,6.08,13.021,26.014,30.019,29]triaconta-2,4,6(30),8,10,12,15,17,19(29),21,23,25-dodecaene-7,20-dione
CID 14969318
CID 132991801
CID 132991801
10-sulfanylidenethioxanthen-9-one
CID 175134680
10,10-bis(2-hydroxy-3-methylphenyl)anthracen-9-one
CID 139722204
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
4,4-dimethyl-2-methylidene-3H-naphthalen-1-one
CID 57081376
ethane;pentane;spiro[anthracene-10,9'-fluorene]-9-one
CID 145141173
10-hydroperoxy-10-methoxyanthracen-9-one
CID 12601747
4-hydroxy-2,4-dimethylnaphthalen-1-one
CID 12724464
(2S)-2,3,3-trimethyl-2H-inden-1-one
CID 76958281

Frequently Asked Questions

What is the IUPAC name of 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate?
The IUPAC name of 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate (CID 139246404) is 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate.
What is the SMILES notation for 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate?
The canonical SMILES for 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate is CC1([O-])OOC2(O1)c1ccccc1C(=O)c1ccccc12.
What is the InChIKey of 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate?
The InChIKey is OUGVAVASBWPKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11O5/c1-15(18)19-16(21-20-15)12-8-4-2-6-10(12)14(17)11-7-3-5-9-13(11)16/h2-9H,1H3/q-1.
What are the key properties of 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate?
3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate has a molecular weight of 283.26 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10'-oxospiro[1,2,4-trioxolane-5,9'-anthracene]-3-olate is sourced from PubChem (CID 139246404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).