5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione

C25H26O6 — CID 71696233

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione
SMILESC=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(=O)C2=O
InChIInChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,24,26-28H,3,6,11H2,1-2,4H3
InChIKeyDFOFNALWADIMLL-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.78
Rot. Bonds6

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione (PubChem CID 71696233) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione
PubChem CID71696233
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione
SMILESC=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(=O)C2=O
InChIInChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,24,26-28H,3,6,11H2,1-2,4H3
InChIKeyDFOFNALWADIMLL-UHFFFAOYSA-N
XLogP4.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione (CID 71696233) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione is C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(=O)C2=O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione?
The InChIKey is DFOFNALWADIMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,24,26-28H,3,6,11H2,1-2,4H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione has a molecular weight of 422.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromene-3,4-dione is sourced from PubChem (CID 71696233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).