trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate

C30H28Na3O14P — CID 70567551

IUPACtrisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate
SMILESO=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C15H14O5.3Na.H3O4P/c2*16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20;;;;1-5(2,3)4/h2*1-2,4-5,7-8,16-17,19-20H,3,6H2;;;;(H3,1,2,3,4)/q;;3*+1;/p-3
InChIKeyWTDKCKRXQLSPRS-UHFFFAOYSA-K
MW712.48 g/mol
LogP-7.16
Rot. Bonds8

About trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate

trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate (PubChem CID 70567551) has the molecular formula C30H28Na3O14P and a molecular weight of 712.48 g/mol. Its IUPAC name is trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate.

Molecular Properties

Compound Nametrisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate
PubChem CID70567551
Molecular FormulaC30H28Na3O14P
Molecular Weight712.48 g/mol
Exact Mass712.09
IUPAC Nametrisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate
SMILESO=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/2C15H14O5.3Na.H3O4P/c2*16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20;;;;1-5(2,3)4/h2*1-2,4-5,7-8,16-17,19-20H,3,6H2;;;;(H3,1,2,3,4)/q;;3*+1;/p-3
InChIKeyWTDKCKRXQLSPRS-UHFFFAOYSA-K
XLogP-7.16
TPSA282.23 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.48
LogP ≤ 5-7.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one;phenol
CID 174620006
3-(4-hydroxy-3-methylphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 140751635
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3-methylphenyl)propan-1-one
CID 14826836
3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 129220969
cyclohexyl [4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydrogen phosphate
CID 21410313
4-(2-aminoethyl)phenol phosphate
CID 6366959
[3,5-dihydroxy-2-[3-(4-nitrophenyl)propanoyl]phenyl] acetate
CID 4088365
1-[2,4-dihydroxy-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 7059602
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one;3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 70232989
2,6-dihydroxy-4-[2-(4-hydroxyphenyl)ethyl]benzoic acid
CID 131972187
1-[2,4-dihydroxy-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 134531852
1-[2,4-dihydroxy-6-[(2S,3R,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one;sulfane
CID 158803639

Frequently Asked Questions

What is the IUPAC name of trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate?
The IUPAC name of trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate (CID 70567551) is trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate.
What is the SMILES notation for trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate?
The canonical SMILES for trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate is O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O.O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate?
The InChIKey is WTDKCKRXQLSPRS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C15H14O5.3Na.H3O4P/c2*16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20;;;;1-5(2,3)4/h2*1-2,4-5,7-8,16-17,19-20H,3,6H2;;;;(H3,1,2,3,4)/q;;3*+1;/p-3.
What are the key properties of trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate?
trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate has a molecular weight of 712.48 g/mol, XLogP of -7.16, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;bis(3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one);phosphate is sourced from PubChem (CID 70567551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).