5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C25H28O5 — CID 75604431

IUPAC5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESC=CC(C)(C)c1ccc(O)c(C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1
InChIInChI=1S/C25H28O5/c1-6-25(4,5)15-8-10-18(26)17(11-15)22-13-21(29)23-20(28)12-19(27)16(24(23)30-22)9-7-14(2)3/h6-8,10-12,22,26-28H,1,9,13H2,2-5H3
InChIKeyXTXBYTLPTUGDBR-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.48
Rot. Bonds5

About 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 75604431) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID75604431
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESC=CC(C)(C)c1ccc(O)c(C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1
InChIInChI=1S/C25H28O5/c1-6-25(4,5)15-8-10-18(26)17(11-15)22-13-21(29)23-20(28)12-19(27)16(24(23)30-22)9-7-14(2)3/h6-8,10-12,22,26-28H,1,9,13H2,2-5H3
InChIKeyXTXBYTLPTUGDBR-UHFFFAOYSA-N
XLogP5.48
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 75604431) is 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is C=CC(C)(C)c1ccc(O)c(C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1.
What is the InChIKey of 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is XTXBYTLPTUGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-6-25(4,5)15-8-10-18(26)17(11-15)22-13-21(29)23-20(28)12-19(27)16(24(23)30-22)9-7-14(2)3/h6-8,10-12,22,26-28H,1,9,13H2,2-5H3.
What are the key properties of 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 408.49 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 75604431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).