[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate

C18H21O9P — CID 123363099

IUPAC[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
SMILESCOc1cc(C=Cc2ccc(OC)c(OP(=O)(O)O)c2O)cc(CO)c1CO
InChIInChI=1S/C18H21O9P/c1-25-15-6-5-12(17(21)18(15)27-28(22,23)24)4-3-11-7-13(9-19)14(10-20)16(8-11)26-2/h3-8,19-21H,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyCLGUGBXRCSPKJS-UHFFFAOYSA-N
MW412.33 g/mol
LogP2.04
Rot. Bonds8

About [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate

[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate (PubChem CID 123363099) has the molecular formula C18H21O9P and a molecular weight of 412.33 g/mol. Its IUPAC name is [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
PubChem CID123363099
Molecular FormulaC18H21O9P
Molecular Weight412.33 g/mol
Exact Mass412.09
IUPAC Name[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
SMILESCOc1cc(C=Cc2ccc(OC)c(OP(=O)(O)O)c2O)cc(CO)c1CO
InChIInChI=1S/C18H21O9P/c1-25-15-6-5-12(17(21)18(15)27-28(22,23)24)4-3-11-7-13(9-19)14(10-20)16(8-11)26-2/h3-8,19-21H,9-10H2,1-2H3,(H2,22,23,24)
InChIKeyCLGUGBXRCSPKJS-UHFFFAOYSA-N
XLogP2.04
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 53465498
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] methyl hydrogen phosphate
CID 118421920
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
tetrasodium;[3-[(Z)-2-(3,4-dimethoxy-5-phosphonatooxyphenyl)ethenyl]-2-hydroxy-6-methoxyphenyl] phosphate
CID 44584311
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065
3-[(Z)-2-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]ethenyl]-2,6-dimethoxyphenol
CID 89269608
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate
CID 118421929
[5-[2-(2-amino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 123340958
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
4-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(hydroxymethyl)-5-iodophenol
CID 118421918
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
CID 123338497
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413

Frequently Asked Questions

What is the IUPAC name of [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate?
The IUPAC name of [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate (CID 123363099) is [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate?
The canonical SMILES for [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate is COc1cc(C=Cc2ccc(OC)c(OP(=O)(O)O)c2O)cc(CO)c1CO.
What is the InChIKey of [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate?
The InChIKey is CLGUGBXRCSPKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O9P/c1-25-15-6-5-12(17(21)18(15)27-28(22,23)24)4-3-11-7-13(9-19)14(10-20)16(8-11)26-2/h3-8,19-21H,9-10H2,1-2H3,(H2,22,23,24).
What are the key properties of [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate?
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate has a molecular weight of 412.33 g/mol, XLogP of 2.04, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 123363099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).