tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate

C18H18Na4O12P2 — CID 58600724

IUPACtetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
SMILESCOc1cc(OP(=O)([O-])[O-])c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H22O12P2.4Na/c1-25-14-10-13(29-31(19,20)21)12(9-15(14)30-32(22,23)24)6-5-11-7-16(26-2)18(28-4)17(8-11)27-3;;;;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b6-5-;;;;
InChIKeyGBJTWCKQKGTXNE-YGGCHVFLSA-J
MW580.24 g/mol
LogP-11.68
Rot. Bonds10

About tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate

tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate (PubChem CID 58600724) has the molecular formula C18H18Na4O12P2 and a molecular weight of 580.24 g/mol. Its IUPAC name is tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate.

Molecular Properties

Compound Nametetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
PubChem CID58600724
Molecular FormulaC18H18Na4O12P2
Molecular Weight580.24 g/mol
Exact Mass579.99
IUPAC Nametetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
SMILESCOc1cc(OP(=O)([O-])[O-])c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H22O12P2.4Na/c1-25-14-10-13(29-31(19,20)21)12(9-15(14)30-32(22,23)24)6-5-11-7-16(26-2)18(28-4)17(8-11)27-3;;;;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b6-5-;;;;
InChIKeyGBJTWCKQKGTXNE-YGGCHVFLSA-J
XLogP-11.68
TPSA181.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.24
LogP ≤ 5-11.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate with MolForge

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Related Compounds

1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
disodium;[2,6-dimethoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600722
trizinc;[2,3-dimethoxy-5-[(Z)-2-(4-methoxy-2,3-diphosphonatooxyphenyl)ethenyl]phenyl] phosphate
CID 45268839
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
CID 44584311
disodium;[2-hydroxy-3-methoxy-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465723
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
CID 59087049
CID 59087049
disodium;[6-methoxy-2-(4-methylphenyl)sulfonyloxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 53465493
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
2-methoxy-5-methyl-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 142237968

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate?
The IUPAC name of tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate (CID 58600724) is tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate.
What is the SMILES notation for tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate?
The canonical SMILES for tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate is COc1cc(OP(=O)([O-])[O-])c(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate?
The InChIKey is GBJTWCKQKGTXNE-YGGCHVFLSA-J. The full InChI is InChI=1S/C18H22O12P2.4Na/c1-25-14-10-13(29-31(19,20)21)12(9-15(14)30-32(22,23)24)6-5-11-7-16(26-2)18(28-4)17(8-11)27-3;;;;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b6-5-;;;;.
What are the key properties of tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate?
tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate has a molecular weight of 580.24 g/mol, XLogP of -11.68, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate is sourced from PubChem (CID 58600724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).