[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate

C24H31O8P — CID 118421929

IUPAC[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate
SMILESCOc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OP(=O)(O)OC1CCCCC1
InChIInChI=1S/C24H31O8P/c1-29-22-11-10-17(8-9-18-12-19(15-25)21(16-26)23(14-18)30-2)13-24(22)32-33(27,28)31-20-6-4-3-5-7-20/h8-14,20,25-26H,3-7,15-16H2,1-2H3,(H,27,28)/b9-8-
InChIKeyDFVWUQWNGBOKBQ-HJWRWDBZSA-N
MW478.48 g/mol
LogP4.69
Rot. Bonds10

About [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate

[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate (PubChem CID 118421929) has the molecular formula C24H31O8P and a molecular weight of 478.48 g/mol. Its IUPAC name is [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate.

Molecular Properties

Compound Name[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate
PubChem CID118421929
Molecular FormulaC24H31O8P
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate
SMILESCOc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OP(=O)(O)OC1CCCCC1
InChIInChI=1S/C24H31O8P/c1-29-22-11-10-17(8-9-18-12-19(15-25)21(16-26)23(14-18)30-2)13-24(22)32-33(27,28)31-20-6-4-3-5-7-20/h8-14,20,25-26H,3-7,15-16H2,1-2H3,(H,27,28)/b9-8-
InChIKeyDFVWUQWNGBOKBQ-HJWRWDBZSA-N
XLogP4.69
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.69
H-Bond Donors ≤ 53
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

[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] methyl hydrogen phosphate
CID 118421920
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-(4-methoxy-3-methylphenyl)ethenyl]phenyl]methanol
CID 58173633
[3-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-hydroxy-6-methoxyphenyl] dihydrogen phosphate
CID 123363099
5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-(oxiran-2-yl)phenol
CID 89014921
[5-[(Z)-2-(2,3-diamino-4-methoxyphenyl)ethenyl]-2-(hydroxymethyl)-3-methoxyphenyl]methanol
CID 118421895
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
[2-(hydroxymethyl)-3-methoxy-5-[(Z)-2-[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]phenyl]methanol
CID 89207407
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
2-[4-[2-[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenoxy]ethoxy]-3-(hydroxymethyl)phenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 159652478
3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 76908216
2-cyclopentyloxy-1-methoxy-4-[(E)-2-nitrosoethenyl]benzene
CID 89146119
2-[2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-5-methoxybenzene-1,4-diol
CID 123744065

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate?
The IUPAC name of [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate (CID 118421929) is [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate.
What is the SMILES notation for [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate?
The canonical SMILES for [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate is COc1ccc(/C=C\c2cc(CO)c(CO)c(OC)c2)cc1OP(=O)(O)OC1CCCCC1.
What is the InChIKey of [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate?
The InChIKey is DFVWUQWNGBOKBQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H31O8P/c1-29-22-11-10-17(8-9-18-12-19(15-25)21(16-26)23(14-18)30-2)13-24(22)32-33(27,28)31-20-6-4-3-5-7-20/h8-14,20,25-26H,3-7,15-16H2,1-2H3,(H,27,28)/b9-8-.
What are the key properties of [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate?
[5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate has a molecular weight of 478.48 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]ethenyl]-2-methoxyphenyl] cyclohexyl hydrogen phosphate is sourced from PubChem (CID 118421929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).