[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate

C18H23O8P — CID 129130461

IUPAC[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate
SMILESCOC1=CC(/C=C\c2ccc(OC)c(OP(=O)(O)O)c2)=CC(OC)C1OC
InChIInChI=1S/C18H23O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11,16,18H,1-4H3,(H2,19,20,21)/b6-5-
InChIKeyFDKOJXJVLFIDCT-WAYWQWQTSA-N
MW398.35 g/mol
LogP2.68
Rot. Bonds8

About [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate (PubChem CID 129130461) has the molecular formula C18H23O8P and a molecular weight of 398.35 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate
PubChem CID129130461
Molecular FormulaC18H23O8P
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate
SMILESCOC1=CC(/C=C\c2ccc(OC)c(OP(=O)(O)O)c2)=CC(OC)C1OC
InChIInChI=1S/C18H23O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11,16,18H,1-4H3,(H2,19,20,21)/b6-5-
InChIKeyFDKOJXJVLFIDCT-WAYWQWQTSA-N
XLogP2.68
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-[4-[(E)-2-(3,5-dimethoxy-4-propan-2-yloxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl]ethenyl]-1,3-dimethoxy-2-propan-2-yloxybenzene
CID 154473644
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
[5-[(Z)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate
CID 165416600
3-(3-methoxy-4-phosphonooxyphenyl)prop-2-enoic acid
CID 67184403
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
[5-[(E)-4-(3-chlorophenyl)-3-oxobut-1-enyl]-2-methoxyphenyl] dihydrogen phosphate
CID 58387375
[5-[(Z)-2-(3,5-diiodo-4-methoxyphenyl)ethenyl]-2-methoxyphenyl] dihydrogen phosphate;methyl 2-aminoacetate
CID 57382618
2,5-diamino-5-oxopentanoic acid;[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 11432698
[2-methoxy-5-[3-(7-methoxy-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 66888259
[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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate (CID 129130461) is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate is COC1=CC(/C=C\c2ccc(OC)c(OP(=O)(O)O)c2)=CC(OC)C1OC.
What is the InChIKey of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate?
The InChIKey is FDKOJXJVLFIDCT-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H23O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11,16,18H,1-4H3,(H2,19,20,21)/b6-5-.
What are the key properties of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate?
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate has a molecular weight of 398.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxycyclohexa-1,5-dien-1-yl)ethenyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 129130461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).