7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone

C14H16BO8- — CID 145196186

IUPAC7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone
SMILESO=C1O[B-]2(OC(=O)C13CCCC3)OC(=O)C1(CCCC1)C(=O)O2
InChIInChI=1S/C14H16BO8/c16-9-13(5-1-2-6-13)10(17)21-15(20-9)22-11(18)14(12(19)23-15)7-3-4-8-14/h1-8H2/q-1
InChIKeyCPWHSYMHBRQMEB-UHFFFAOYSA-N
MW323.09 g/mol
LogP0.74
Rot. Bonds

About 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone

7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone (PubChem CID 145196186) has the molecular formula C14H16BO8- and a molecular weight of 323.09 g/mol. Its IUPAC name is 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone.

Molecular Properties

Compound Name7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone
PubChem CID145196186
Molecular FormulaC14H16BO8-
Molecular Weight323.09 g/mol
Exact Mass323.09
IUPAC Name7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone
SMILESO=C1O[B-]2(OC(=O)C13CCCC3)OC(=O)C1(CCCC1)C(=O)O2
InChIInChI=1S/C14H16BO8/c16-9-13(5-1-2-6-13)10(17)21-15(20-9)22-11(18)14(12(19)23-15)7-3-4-8-14/h1-8H2/q-1
InChIKeyCPWHSYMHBRQMEB-UHFFFAOYSA-N
XLogP0.74
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6,8-dioxaspiro[3.5]nonane-5,9-dione
CID 152952236
3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
CID 159857892
3a,7a-dibromo-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
CID 101317594
lithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
CID 159857891
spiro[4.5]decane-6,8,10-trione
CID 141056738
spiro[5.6]dodecane-5,12-dione
CID 534624
(1S,6R)-8,10-dioxatricyclo[4.3.1.01,6]decane-7,9-dione
CID 88796151
8,11-diazaspiro[5.6]dodecane-7,12-dione
CID 82469216
13-oxadispiro[4.0.66.25]tetradecan-14-one
CID 10465651
2-methyl-2-azaspiro[4.5]decane-1,6-dione
CID 121207625
3,3-dichloro-1-oxaspiro[3.4]octan-2-one
CID 10607885
2-oxaspiro[4.4]nonane-1,3-dione
CID 2737102

Frequently Asked Questions

What is the IUPAC name of 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone?
The IUPAC name of 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone (CID 145196186) is 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone.
What is the SMILES notation for 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone?
The canonical SMILES for 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone is O=C1O[B-]2(OC(=O)C13CCCC3)OC(=O)C1(CCCC1)C(=O)O2.
What is the InChIKey of 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone?
The InChIKey is CPWHSYMHBRQMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BO8/c16-9-13(5-1-2-6-13)10(17)21-15(20-9)22-11(18)14(12(19)23-15)7-3-4-8-14/h1-8H2/q-1.
What are the key properties of 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone?
7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone has a molecular weight of 323.09 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9,17,18-tetraoxa-8-boranuidatrispiro[4.2.2.411.28.25]nonadecane-6,10,16,19-tetrone is sourced from PubChem (CID 145196186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).