sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate

C18H22NaO12P2+ — CID 10142508

IUPACsodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
SMILESCOc1cc(/C=C\c2cc(OP(=O)(O)O)c(OC)c(OP(=O)(O)O)c2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C18H22O12P2.Na/c1-25-13-7-11(8-14(26-2)17(13)27-3)5-6-12-9-15(29-31(19,20)21)18(28-4)16(10-12)30-32(22,23)24;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);/q;+1/b6-5-;
InChIKeyBCQCZHKHXITSDC-YSMBQZINSA-N
MW515.30 g/mol
LogP-0.16
Rot. Bonds10

About sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate

sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate (PubChem CID 10142508) has the molecular formula C18H22NaO12P2+ and a molecular weight of 515.30 g/mol. Its IUPAC name is sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Namesodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
PubChem CID10142508
Molecular FormulaC18H22NaO12P2+
Molecular Weight515.30 g/mol
Exact Mass515.05
IUPAC Namesodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
SMILESCOc1cc(/C=C\c2cc(OP(=O)(O)O)c(OC)c(OP(=O)(O)O)c2)cc(OC)c1OC.[Na+]
InChIInChI=1S/C18H22O12P2.Na/c1-25-13-7-11(8-14(26-2)17(13)27-3)5-6-12-9-15(29-31(19,20)21)18(28-4)16(10-12)30-32(22,23)24;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);/q;+1/b6-5-;
InChIKeyBCQCZHKHXITSDC-YSMBQZINSA-N
XLogP-0.16
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 59087049
CID 59087049
[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
CID 44584311
tetrasodium;[2-methoxy-4-phosphonatooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600724
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
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
disodium;[2,6-dimethoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 58600722
[2,3-dibenzyl-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-yl] dihydrogen phosphate
CID 71416239

Frequently Asked Questions

What is the IUPAC name of sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The IUPAC name of sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate (CID 10142508) is sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The canonical SMILES for sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate is COc1cc(/C=C\c2cc(OP(=O)(O)O)c(OC)c(OP(=O)(O)O)c2)cc(OC)c1OC.[Na+].
What is the InChIKey of sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
The InChIKey is BCQCZHKHXITSDC-YSMBQZINSA-N. The full InChI is InChI=1S/C18H22O12P2.Na/c1-25-13-7-11(8-14(26-2)17(13)27-3)5-6-12-9-15(29-31(19,20)21)18(28-4)16(10-12)30-32(22,23)24;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);/q;+1/b6-5-;.
What are the key properties of sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate?
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate has a molecular weight of 515.30 g/mol, XLogP of -0.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10142508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).