tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate

C17H16Na4O12P2 — CID 44584311

IUPACtetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
SMILESCOc1cc(/C=C\c2ccc(OC)c(OP(=O)([O-])[O-])c2O)cc(OP(=O)([O-])[O-])c1OC.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H20O12P2.4Na/c1-25-12-7-6-11(15(18)17(12)29-31(22,23)24)5-4-10-8-13(26-2)16(27-3)14(9-10)28-30(19,20)21;;;;/h4-9,18H,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b5-4-;;;;
InChIKeyMBXSCBUSTFPBBG-HCLDKOLZSA-J
MW566.21 g/mol
LogP-11.98
Rot. Bonds9

About tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate

tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate (PubChem CID 44584311) has the molecular formula C17H16Na4O12P2 and a molecular weight of 566.21 g/mol. Its IUPAC name is tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate.

Molecular Properties

Compound Nametetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
PubChem CID44584311
Molecular FormulaC17H16Na4O12P2
Molecular Weight566.21 g/mol
Exact Mass565.97
IUPAC Nametetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
SMILESCOc1cc(/C=C\c2ccc(OC)c(OP(=O)([O-])[O-])c2O)cc(OP(=O)([O-])[O-])c1OC.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H20O12P2.4Na/c1-25-12-7-6-11(15(18)17(12)29-31(22,23)24)5-4-10-8-13(26-2)16(27-3)14(9-10)28-30(19,20)21;;;;/h4-9,18H,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b5-4-;;;;
InChIKeyMBXSCBUSTFPBBG-HCLDKOLZSA-J
XLogP-11.98
TPSA192.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.21
LogP ≤ 5-11.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate with MolForge

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Related Compounds

disodium;[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465723
trizinc;[2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxyphenyl)ethenyl]phenyl] phosphate
CID 45268839
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
disodium;[2,6-dimethoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600722
tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600724
disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465493
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
3-[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol
CID 69301541
CID 59087049
CID 59087049
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid
CID 46848776

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate?
The IUPAC name of tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate (CID 44584311) is tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate.
What is the SMILES notation for tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate?
The canonical SMILES for tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate is COc1cc(/C=C\c2ccc(OC)c(OP(=O)([O-])[O-])c2O)cc(OP(=O)([O-])[O-])c1OC.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate?
The InChIKey is MBXSCBUSTFPBBG-HCLDKOLZSA-J. The full InChI is InChI=1S/C17H20O12P2.4Na/c1-25-12-7-6-11(15(18)17(12)29-31(22,23)24)5-4-10-8-13(26-2)16(27-3)14(9-10)28-30(19,20)21;;;;/h4-9,18H,1-3H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b5-4-;;;;.
What are the key properties of tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate?
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate has a molecular weight of 566.21 g/mol, XLogP of -11.98, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate is sourced from PubChem (CID 44584311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).