5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate

C21H23O5- — CID 25202647

IUPAC5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate
SMILESCOc1cc(O)c(CC=C(C)C)c([O-])c1C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3/p-1
InChIKeySVTCZHIDEDUTBH-UHFFFAOYSA-M
MW355.41 g/mol
LogP3.50
Rot. Bonds7

About 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate

5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate (PubChem CID 25202647) has the molecular formula C21H23O5- and a molecular weight of 355.41 g/mol. Its IUPAC name is 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate.

Molecular Properties

Compound Name5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate
PubChem CID25202647
Molecular FormulaC21H23O5-
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate
SMILESCOc1cc(O)c(CC=C(C)C)c([O-])c1C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3/p-1
InChIKeySVTCZHIDEDUTBH-UHFFFAOYSA-M
XLogP3.50
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
CID 118655300
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
1-[6-hydroxy-3-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-2,4-dimethoxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
CID 170221756
5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 91064206
1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione
CID 90910133
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
1-[2,4-dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(4-hydroxy-2-methoxyphenyl)propan-1-one
CID 146613965
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one
CID 14261270
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxy-3-methylphenyl)propan-1-one
CID 14826836
3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxy-5-(3-methylbut-2-enyl)benzoic acid
CID 162984057
4-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol;4-[1-hydroxy-3-(4-hydroxyphenyl)propyl]-5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 159864814
4-[2-[3,5-dimethoxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]phenol
CID 78200712

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate?
The IUPAC name of 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate (CID 25202647) is 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate.
What is the SMILES notation for 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate?
The canonical SMILES for 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate is COc1cc(O)c(CC=C(C)C)c([O-])c1C(=O)CCc1ccc(O)cc1.
What is the InChIKey of 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate?
The InChIKey is SVTCZHIDEDUTBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3/p-1.
What are the key properties of 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate?
5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate has a molecular weight of 355.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-3-methoxy-6-(3-methylbut-2-enyl)phenolate is sourced from PubChem (CID 25202647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).