tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)

C32H60O28Zr — CID 173177630

IUPACtetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
SMILESCCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.[Zr+4]
InChIInChI=1S/4C8H16O7.Zr/c4*1-2-8(15,7(13)14)6(12)5(11)4(10)3-9;/h4*4-6,9-12,15H,2-3H2,1H3,(H,13,14);/q;;;;+4/p-4
InChIKeyBZMCXXIAWQEVEH-UHFFFAOYSA-J
MW984.03 g/mol
LogP-16.19
Rot. Bonds24

About tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)

tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+) (PubChem CID 173177630) has the molecular formula C32H60O28Zr and a molecular weight of 984.03 g/mol. Its IUPAC name is tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+).

Molecular Properties

Compound Nametetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
PubChem CID173177630
Molecular FormulaC32H60O28Zr
Molecular Weight984.03 g/mol
Exact Mass982.23
IUPAC Nametetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
SMILESCCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.[Zr+4]
InChIInChI=1S/4C8H16O7.Zr/c4*1-2-8(15,7(13)14)6(12)5(11)4(10)3-9;/h4*4-6,9-12,15H,2-3H2,1H3,(H,13,14);/q;;;;+4/p-4
InChIKeyBZMCXXIAWQEVEH-UHFFFAOYSA-J
XLogP-16.19
TPSA565.12 Ų
H-Bond Donors20
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.03
LogP ≤ 5-16.19
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1028

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Related Compounds

disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate
CID 22856675
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
CID 54303416
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
(2S,3R,4R)-5,5,5-trifluoropentane-1,2,3,4-tetrol
CID 122371749
(2R)-2-hydroxy-N-methyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]undecanamide
CID 172726699
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methoxyhexanoate
CID 159843269
(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione
CID 175771280

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)?
The IUPAC name of tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+) (CID 173177630) is tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+).
What is the SMILES notation for tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)?
The canonical SMILES for tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+) is CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.CCC(O)(C(=O)[O-])C(O)C(O)C(O)CO.[Zr+4].
What is the InChIKey of tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)?
The InChIKey is BZMCXXIAWQEVEH-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H16O7.Zr/c4*1-2-8(15,7(13)14)6(12)5(11)4(10)3-9;/h4*4-6,9-12,15H,2-3H2,1H3,(H,13,14);/q;;;;+4/p-4.
What are the key properties of tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)?
tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+) has a molecular weight of 984.03 g/mol, XLogP of -16.19, 24 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+) is sourced from PubChem (CID 173177630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).