3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione

C14H8BO6- — CID 12054761

IUPAC3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione
SMILESO=C1O[B-]2(OC(=O)c3ccccc3O2)Oc2ccccc21
InChIInChI=1S/C14H8BO6/c16-13-9-5-1-3-7-11(9)18-15(20-13)19-12-8-4-2-6-10(12)14(17)21-15/h1-8H/q-1
InChIKeyVDMQSGNQJOILDW-UHFFFAOYSA-N
MW283.02 g/mol
LogP1.92
Rot. Bonds

About 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione

3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione (PubChem CID 12054761) has the molecular formula C14H8BO6- and a molecular weight of 283.02 g/mol. Its IUPAC name is 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione.

Molecular Properties

Compound Name3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione
PubChem CID12054761
Molecular FormulaC14H8BO6-
Molecular Weight283.02 g/mol
Exact Mass283.04
IUPAC Name3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione
SMILESO=C1O[B-]2(OC(=O)c3ccccc3O2)Oc2ccccc21
InChIInChI=1S/C14H8BO6/c16-13-9-5-1-3-7-11(9)18-15(20-13)19-12-8-4-2-6-10(12)14(17)21-15/h1-8H/q-1
InChIKeyVDMQSGNQJOILDW-UHFFFAOYSA-N
XLogP1.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.02
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione?
The IUPAC name of 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione (CID 12054761) is 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione.
What is the SMILES notation for 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione?
The canonical SMILES for 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione is O=C1O[B-]2(OC(=O)c3ccccc3O2)Oc2ccccc21.
What is the InChIKey of 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione?
The InChIKey is VDMQSGNQJOILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BO6/c16-13-9-5-1-3-7-11(9)18-15(20-13)19-12-8-4-2-6-10(12)14(17)21-15/h1-8H/q-1.
What are the key properties of 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione?
3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione has a molecular weight of 283.02 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'-spirobi[2,4-dioxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene]-5,5'-dione is sourced from PubChem (CID 12054761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).