7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate

C25H25O5- — CID 25245323

IUPAC7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate
SMILESCC(C)=CCc1c([O-])c2c(c(C(=O)/C=C/c3ccc(O)cc3)c1O)OC(C)(C)C=C2
InChIInChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)19-13-14-25(3,4)30-24(19)21(23(18)29)20(27)12-8-16-6-9-17(26)10-7-16/h5-10,12-14,26,28-29H,11H2,1-4H3/p-1/b12-8+
InChIKeyKRZGSPKDWYNTHE-XYOKQWHBSA-M
MW405.47 g/mol
LogP4.76
Rot. Bonds5

About 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate

7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate (PubChem CID 25245323) has the molecular formula C25H25O5- and a molecular weight of 405.47 g/mol. Its IUPAC name is 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate.

Molecular Properties

Compound Name7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate
PubChem CID25245323
Molecular FormulaC25H25O5-
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate
SMILESCC(C)=CCc1c([O-])c2c(c(C(=O)/C=C/c3ccc(O)cc3)c1O)OC(C)(C)C=C2
InChIInChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)19-13-14-25(3,4)30-24(19)21(23(18)29)20(27)12-8-16-6-9-17(26)10-7-16/h5-10,12-14,26,28-29H,11H2,1-4H3/p-1/b12-8+
InChIKeyKRZGSPKDWYNTHE-XYOKQWHBSA-M
XLogP4.76
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate?
The IUPAC name of 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate (CID 25245323) is 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate.
What is the SMILES notation for 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate?
The canonical SMILES for 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate is CC(C)=CCc1c([O-])c2c(c(C(=O)/C=C/c3ccc(O)cc3)c1O)OC(C)(C)C=C2.
What is the InChIKey of 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate?
The InChIKey is KRZGSPKDWYNTHE-XYOKQWHBSA-M. The full InChI is InChI=1S/C25H26O5/c1-15(2)5-11-18-22(28)19-13-14-25(3,4)30-24(19)21(23(18)29)20(27)12-8-16-6-9-17(26)10-7-16/h5-10,12-14,26,28-29H,11H2,1-4H3/p-1/b12-8+.
What are the key properties of 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate?
7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate has a molecular weight of 405.47 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate is sourced from PubChem (CID 25245323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).