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

C25H26O7 — CID 131676093

IUPAC2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILESC=C(C)C(O)Cc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O
InChIInChI=1S/C25H26O7/c1-12(2)5-6-16-18(27)10-19(28)23-20(29)11-22(32-25(16)23)14-7-15(9-17(26)13(3)4)24(31)21(30)8-14/h5,7-8,10-11,17,26-28,30-31H,3,6,9H2,1-2,4H3
InChIKeyJPFJJMJUQCHCBQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.27
Rot. Bonds6

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

2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 131676093) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID131676093
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILESC=C(C)C(O)Cc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O
InChIInChI=1S/C25H26O7/c1-12(2)5-6-16-18(27)10-19(28)23-20(29)11-22(32-25(16)23)14-7-15(9-17(26)13(3)4)24(31)21(30)8-14/h5,7-8,10-11,17,26-28,30-31H,3,6,9H2,1-2,4H3
InChIKeyJPFJJMJUQCHCBQ-UHFFFAOYSA-N
XLogP4.27
TPSA131.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one (CID 131676093) is 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one is C=C(C)C(O)Cc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O.
What is the InChIKey of 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is JPFJJMJUQCHCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O7/c1-12(2)5-6-16-18(27)10-19(28)23-20(29)11-22(32-25(16)23)14-7-15(9-17(26)13(3)4)24(31)21(30)8-14/h5,7-8,10-11,17,26-28,30-31H,3,6,9H2,1-2,4H3.
What are the key properties of 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one?
2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 438.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-5-(2-hydroxy-3-methylbut-3-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 131676093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).