spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione

C17H12O6 — CID 20750593

IUPACspiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione
SMILESO=C1OCC2(COC(=O)c3ccccc3-c3ccccc31)OO2
InChIInChI=1S/C17H12O6/c18-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16(19)21-10-17(9-20-15)22-23-17/h1-8H,9-10H2
InChIKeyAYSQSHPLKMJBRV-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.34
Rot. Bonds

About spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione

spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione (PubChem CID 20750593) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione.

Molecular Properties

Compound Namespiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione
PubChem CID20750593
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Namespiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione
SMILESO=C1OCC2(COC(=O)c3ccccc3-c3ccccc31)OO2
InChIInChI=1S/C17H12O6/c18-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16(19)21-10-17(9-20-15)22-23-17/h1-8H,9-10H2
InChIKeyAYSQSHPLKMJBRV-UHFFFAOYSA-N
XLogP2.34
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione?
The IUPAC name of spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione (CID 20750593) is spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione.
What is the SMILES notation for spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione?
The canonical SMILES for spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione is O=C1OCC2(COC(=O)c3ccccc3-c3ccccc31)OO2.
What is the InChIKey of spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione?
The InChIKey is AYSQSHPLKMJBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O6/c18-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16(19)21-10-17(9-20-15)22-23-17/h1-8H,9-10H2.
What are the key properties of spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione?
spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione has a molecular weight of 312.28 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-11,3'-dioxirane]-8,14-dione is sourced from PubChem (CID 20750593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).