[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate

C21H22O5 — CID 87960845

IUPAC[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
SMILESCOc1cc(O)c(OC(=O)O)c(C=Cc2ccccc2)c1CC=C(C)C
InChIInChI=1S/C21H22O5/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(26-21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
InChIKeyDROMJDLWRRMOFX-UHFFFAOYSA-N
MW354.40 g/mol
LogP5.14
Rot. Bonds6

About [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate

[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate (PubChem CID 87960845) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
PubChem CID87960845
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
SMILESCOc1cc(O)c(OC(=O)O)c(C=Cc2ccccc2)c1CC=C(C)C
InChIInChI=1S/C21H22O5/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(26-21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
InChIKeyDROMJDLWRRMOFX-UHFFFAOYSA-N
XLogP5.14
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
CID 123789950
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
CID 140661571
calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712
[3-methoxy-2-(3-methylbut-2-enyl)-5-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123441650
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
5-[(E)-2-(4-methoxyphenyl)ethenyl]-4,6-bis(3-methylbut-2-enyl)benzene-1,3-diol
CID 132603681
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
2,4-bis(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]benzene-1,3-diol
CID 18546439

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate?
The IUPAC name of [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate (CID 87960845) is [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate is COc1cc(O)c(OC(=O)O)c(C=Cc2ccccc2)c1CC=C(C)C.
What is the InChIKey of [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate?
The InChIKey is DROMJDLWRRMOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-14(2)9-11-16-17(12-10-15-7-5-4-6-8-15)20(26-21(23)24)18(22)13-19(16)25-3/h4-10,12-13,22H,11H2,1-3H3,(H,23,24).
What are the key properties of [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate?
[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate has a molecular weight of 354.40 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 87960845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).