5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione

C18H15Bi3O21 — CID 140574767

IUPAC5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
SMILESO=C1CC2(O)CC(=O)O[Bi](O1)OC2=O.O=C1CC2(O)CC(=O)O[Bi](O1)OC2=O.O=C1CC2(O)CC(=O)O[Bi](O1)OC2=O
InChIInChI=1S/3C6H8O7.3Bi/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;3*+3/p-9
InChIKeyMSSHDJQKKHDFBT-UHFFFAOYSA-E
MW1194.24 g/mol
LogP-5.58
Rot. Bonds

About 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione

5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione (PubChem CID 140574767) has the molecular formula C18H15Bi3O21 and a molecular weight of 1194.24 g/mol. Its IUPAC name is 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione.

Molecular Properties

Compound Name5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
PubChem CID140574767
Molecular FormulaC18H15Bi3O21
Molecular Weight1194.24 g/mol
Exact Mass1193.95
IUPAC Name5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
SMILESO=C1CC2(O)CC(=O)O[Bi](O1)OC2=O.O=C1CC2(O)CC(=O)O[Bi](O1)OC2=O.O=C1CC2(O)CC(=O)O[Bi](O1)OC2=O
InChIInChI=1S/3C6H8O7.3Bi/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;3*+3/p-9
InChIKeyMSSHDJQKKHDFBT-UHFFFAOYSA-E
XLogP-5.58
TPSA297.39 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.24
LogP ≤ 5-5.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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Related Compounds

Auryxia
CID 4989393
Nickel(II) citrate
CID 90470342
Vanadium citrate
CID 129888132
Iron(III) dicitrate
CID 124037100
Calcium citrate, anhydrous
CID 91886343
Bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 129675340
Bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 129677298
Calcium citrate tetrahydrate, 99%
CID 16211534
5-Hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione
CID 16696198
Magnesium citrate tribasic nonahydrate, for microbiology, >=95.0% (KT)
CID 53393518
Tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tetrahydrate
CID 129662605
Tri-calcium citrate tetrahydrate
CID 129689201

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione?
The IUPAC name of 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione (CID 140574767) is 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione.
What is the SMILES notation for 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione?
The canonical SMILES for 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione is O=C1CC2(O)CC(=O)O[Bi](O1)OC2=O.O=C1CC2(O)CC(=O)O[Bi](O1)OC2=O.O=C1CC2(O)CC(=O)O[Bi](O1)OC2=O.
What is the InChIKey of 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione?
The InChIKey is MSSHDJQKKHDFBT-UHFFFAOYSA-E. The full InChI is InChI=1S/3C6H8O7.3Bi/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;3*+3/p-9.
What are the key properties of 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione?
5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione has a molecular weight of 1194.24 g/mol, XLogP of -5.58, 0 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,8,9-trioxa-1-bismabicyclo[3.3.2]decane-3,7,10-trione is sourced from PubChem (CID 140574767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).